Barry Smith Brian Athey Gil Omenn Hongfang Liu Ghida Arnous Anthony Huffman Ashley Yan Asiyah Yu Lin Bill Duncan Easheta Shah Edison Ong Ghida Arnous Guirui Huang (Ray) Hong Yu Hsin-Hui Huang Jie Zheng John Beverley Liwei Wang Muhui Ye Roshan Desai Sivaram Arabandi Suyuan Peng Yang Wang Yang Wang Yingtong Liu Yongqun "Oliver" He (YOH) Yujia Tian Zalan Shah Zhigang Wang The Ontology of Coronavirus Infectious Disease (CIDO) is a community-driven open-source biomedical ontology in the area of coronavirus infectious disease. The CIDO is developed to provide standardized human- and computer-interpretable annotation and representation of various coronavirus infectious diseases, including their etiology, transmission, pathogenesis, diagnosis, prevention, and treatment. OWL-DL CIDO: A biomedical ontology in the area of coronavirus infectious disease. CIDO: Ontology of Coronavirus Infectious Disease http://creativecommons.org/licenses/by/4.0/ 2024-02-16 BFO OWL specification label Relates an entity in the ontology to the name of the variable that is used to represent it in the code that generates the BFO OWL file from the lispy specification. Really of interest to developers only BFO OWL specification label BFO OWL specification label BFO CLIF specification label Relates an entity in the ontology to the term that is used to represent it in the the CLIF specification of BFO2 Person:Alan Ruttenberg Really of interest to developers only BFO CLIF specification label BFO CLIF specification label Chinese label Chinese label An annotation property that represents a laboratory, company or organization authorized by FDA emergency use authorization (EUA) to perform an assay such as a SARS-CoV-2 RT-PCR assay. Asiyah Yu Lin, Oliver He https://www.fda.gov/emergency-preparedness-and-response/mcm-legal-regulatory-and-policy-framework/emergency-use-authorization FDA EUA laboratory,company or organization ZW, GH, SP, YH An annotation property that represents an annotation about an interaction detection method, which may include its name and code such as MI code Interaction detection method An annotation property that provides one or more keywords useful for text mining of the indicated ontology term. Liwei Wang, Oliver He has text mining keywords Asiyah Yu Lin 2021-09-08T02:48:51Z wikidata_ID An annotation property that represents an annotation about an interaction type, which may include its name and code such as MI code ZW, GH, SP, YH Interaction type has_RxCUI editor preferred label editor preferred label editor preferred term editor preferred term editor preferred term~editor preferred label The concise, meaningful, and human-friendly name for a class or property preferred by the ontology developers. (US-English) PERSON:Daniel Schober GROUP:OBI:<http://purl.obolibrary.org/obo/obi> editor preferred label editor preferred label editor preferred term editor preferred term editor preferred term~editor preferred label example example of usage A phrase describing how a class name should be used. May also include other kinds of examples that facilitate immediate understanding of a class semantics, such as widely known prototypical subclasses or instances of the class. Although essential for high level terms, examples for low level terms (e.g., Affymetrix HU133 array) are not A phrase describing how a term should be used and/or a citation to a work which uses it. May also include other kinds of examples that facilitate immediate understanding, such as widely know prototypes or instances of a class, or cases where a relation is said to hold. PERSON:Daniel Schober GROUP:OBI:<http://purl.obolibrary.org/obo/obi> example of usage example of usage has curation status PERSON:Alan Ruttenberg PERSON:Bill Bug PERSON:Melanie Courtot OBI_0000281 has curation status has curation status definition definition textual definition English language definitions of what NCI means by the concept. These are limited to 1024 characters. They may also include information about the definition's source and attribution in a form that can easily be interpreted by software. The official OBI definition, explaining the meaning of a class or property. Shall be Aristotelian, formalized and normalized. Can be augmented with colloquial definitions. The official definition, explaining the meaning of a class or property. Shall be Aristotelian, formalized and normalized. Can be augmented with colloquial definitions. The official definition, explaining the meaning of a class or property. Shall be Aristotelian, formalized and normalized. Can be augmented with colloquial definitions. The official definition. 2012-04-05: Barry Smith The official OBI definition, explaining the meaning of a class or property: 'Shall be Aristotelian, formalized and normalized. Can be augmented with colloquial definitions' is terrible. Can you fix to something like: A statement of necessary and sufficient conditions explaining the meaning of an expression referring to a class or property. Alan Ruttenberg Your proposed definition is a reasonable candidate, except that it is very common that necessary and sufficient conditions are not given. Mostly they are necessary, occasionally they are necessary and sufficient or just sufficient. Often they use terms that are not themselves defined and so they effectively can't be evaluated by those criteria. On the specifics of the proposed definition: We don't have definitions of 'meaning' or 'expression' or 'property'. For 'reference' in the intended sense I think we use the term 'denotation'. For 'expression', I think we you mean symbol, or identifier. For 'meaning' it differs for class and property. For class we want documentation that let's the intended reader determine whether an entity is instance of the class, or not. For property we want documentation that let's the intended reader determine, given a pair of potential relata, whether the assertion that the relation holds is true. The 'intended reader' part suggests that we also specify who, we expect, would be able to understand the definition, and also generalizes over human and computer reader to include textual and logical definition. Personally, I am more comfortable weakening definition to documentation, with instructions as to what is desirable. We also have the outstanding issue of how to aim different definitions to different audiences. A clinical audience reading chebi wants a different sort of definition documentation/definition from a chemistry trained audience, and similarly there is a need for a definition that is adequate for an ontologist to work with. 2012-04-05: Barry Smith The official OBI definition, explaining the meaning of a class or property: 'Shall be Aristotelian, formalized and normalized. Can be augmented with colloquial definitions' is terrible. Can you fix to something like: A statement of necessary and sufficient conditions explaining the meaning of an expression referring to a class or property. Alan Ruttenberg Your proposed definition is a reasonable candidate, except that it is very common that necessary and sufficient conditions are not given. Mostly they are necessary, occasionally they are necessary and sufficient or just sufficient. Often they use terms that are not themselves defined and so they effectively can't be evaluated by those criteria. On the specifics of the proposed definition: We don't have definitions of 'meaning' or 'expression' or 'property'. For 'reference' in the intended sense I think we use the term 'denotation'. For 'expression', I think we you mean symbol, or identifier. For 'meaning' it differs for class and property. For class we want documentation that let's the intended reader determine whether an entity is instance of the class, or not. For property we want documentation that let's the intended reader determine, given a pair of potential relata, whether the assertion that the relation holds is true. The 'intended reader' part suggests that we also specify who, we expect, would be able to understand the definition, and also generalizes over human and computer reader to include textual and logical definition. Personally, I am more comfortable weakening definition to documentation, with instructions as to what is desirable. We also have the outstanding issue of how to aim different definitions to different audiences. A clinical audience reading chebi wants a different sort of definition documentation/definition from a chemistry trained audience, and similarly there is a need for a definition that is adequate for an ontologist to work with. PERSON:Daniel Schober GROUP:OBI:<http://purl.obolibrary.org/obo/obi> DEFINITION definition definition textual definition editor note An administrative note intended for its editor. It may not be included in the publication version of the ontology, so it should contain nothing necessary for end users to understand the ontology. PERSON:Daniel Schober GROUP:OBI:<http://purl.obfoundry.org/obo/obi> GROUP:OBI:<http://purl.obofoundry.org/obo/obi> IAO:0000116 uberon editor_note true 1 editor_note editor note editor note definition editor term editor Name of editor entering the definition in the file. The definition editor is a point of contact for information regarding the term. The definition editor may be, but is not always, the author of the definition, which may have been worked upon by several people Name of editor entering the term in the file. The term editor is a point of contact for information regarding the term. The term editor may be, but is not always, the author of the definition, which may have been worked upon by several people 20110707, MC: label update to term editor and definition modified accordingly. See http://code.google.com/p/information-artifact-ontology/issues/detail?id=115. 20110707, MC: label update to term editor and definition modified accordingly. See https://github.com/information-artifact-ontology/IAO/issues/115. PERSON:Daniel Schober GROUP:OBI:<http://purl.obolibrary.org/obo/obi> definition editor definition editor term editor term editor alternative label alternative term A label for a class or property that can be used to refer to the class or property instead of the preferred rdfs:label. Alternative labels should be used to indicate community- or context-specific labels, abbreviations, shorthand forms and the like. An alternative name for a class or property which means the same thing as the preferred name (semantically equivalent) OBO Operations committee PERSON:Daniel Schober GROUP:OBI:<http://purl.obolibrary.org/obo/obi> Consider re-defing to: An alternative name for a class or property which can mean the same thing as the preferred name (semantically equivalent, narrow, broad or related). alternative label alternative term alternative term definition source Formal citation, e.g. identifier in external database to indicate / attribute source(s) for the definition. Free text indicate / attribute source(s) for the definition. EXAMPLE: Author Name, URI, MeSH Term C04, PUBMED ID, Wiki uri on 31.01.2007 formal citation, e.g. identifier in external database to indicate / attribute source(s) for the definition. Free text indicate / attribute source(s) for the definition. EXAMPLE: Author Name, URI, MeSH Term C04, PUBMED ID, Wiki uri on 31.01.2007 PERSON:Daniel Schober Discussion on obo-discuss mailing-list, see http://bit.ly/hgm99w Discussion on obo-discuss mailing-list, see http://bit.ly/hgm99w GROUP:OBI:<http://purl.obolibrary.org/obo/obi> definition source definition source has obsolescence reason Relates an annotation property to an obsolescence reason. The values of obsolescence reasons come from a list of predefined terms, instances of the class obsolescence reason specification. PERSON:Alan Ruttenberg PERSON:Melanie Courtot has obsolescence reason curator note An administrative note of use for a curator but of no use for a user PERSON:Alan Ruttenberg IAO:0000232 uberon curator_notes true 1 curator_notes curator note curator note curator notes term tracker item the URI for an OBI Terms ticket at sourceforge, such as https://sourceforge.net/p/obi/obi-terms/772/ An IRI or similar locator for a request or discussion of an ontology term. Person: Jie Zheng, Chris Stoeckert, Alan Ruttenberg Person: Jie Zheng, Chris Stoeckert, Alan Ruttenberg IAO:0000233 external term_tracker_item true true term_tracker_item The 'tracker item' can associate a tracker with a specific ontology term. term tracker item term tracker item ontology term requester The name of the person, project, or organization that motivated inclusion of an ontology term by requesting its addition. Person: Jie Zheng, Chris Stoeckert, Alan Ruttenberg Person: Jie Zheng, Chris Stoeckert, Alan Ruttenberg The 'term requester' can credit the person, organization or project who request the ontology term. ontology term requester imported from For external terms/classes, the ontology from which the term was imported PERSON:Alan Ruttenberg PERSON:Melanie Courtot GROUP:OBI:<http://purl.obolibrary.org/obo/obi> imported from imported from expand expression to expand expression to OBO foundry unique label An alternative name for a class or property which is unique across the OBO Foundry. The intended usage of that property is as follow: OBO foundry unique labels are automatically generated based on regular expressions provided by each ontology, so that SO could specify unique label = 'sequence ' + [label], etc. , MA could specify 'mouse + [label]' etc. Upon importing terms, ontology developers can choose to use the 'OBO foundry unique label' for an imported term or not. The same applies to tools . The intended usage of that property is as follow: OBO foundry unique labels are automatically generated based on regular expressions provided by each ontology, so that SO could specify unique label = 'sequence ' + [label], etc. , MA could specify 'mouse + [label]' etc. Upon importing terms, ontology developers can choose to use the 'OBO foundry unique label' for an imported term or not. The same applies to tools . PERSON:Alan Ruttenberg PERSON:Bjoern Peters PERSON:Chris Mungall PERSON:Melanie Courtot GROUP:OBO Foundry <http://obofoundry.org/> OBO foundry unique label OBO foundry unique label elucidation person:Alan Ruttenberg Person:Barry Smith Primitive terms in a highest-level ontology such as BFO are terms which are so basic to our understanding of reality that there is no way of defining them in a non-circular fashion. For these, therefore, we can provide only elucidations, supplemented by examples and by axioms elucidation elucidation has associated axiom(nl) Person:Alan Ruttenberg Person:Alan Ruttenberg An axiom associated with a term expressed using natural language has associated axiom(nl) has associated axiom(nl) has associated axiom(fol) Person:Alan Ruttenberg Person:Alan Ruttenberg An axiom expressed in first order logic using CLIF syntax has associated axiom(fol) has associated axiom(fol) term replaced by term_mapping_to_NCIT A property created to allow the source NICHD to assign a parent to each concept with the intent of creating a hierarchy that includes only terms in which they are the contributing source. A11 Conceptual Entity Has_NICHD_Parent Has_NICHD_Parent Has_NICHD_Parent true NHC0 code code code The semantic type describes the sort of thing or category to which a concept belongs in the context of the UMLS semantic network. P106 Conceptual Entity Semantic Type Semantic_Type In general, applying semantic types aids in allowing users (or computer programs) to draw conclusions about concepts by virtue of the categories to which they have been assigned. We use a set of semantic types developed for the UMLS Metathesaurus. There are currently 134 semantic types in the UMLS. Semantic_Type Semantic_Type Provides an alternative Preferred Name for use in some NCI systems. P107 Conceptual Entity Display Name Display_Name Display Name Display_Name Display_Name The word or phrase that NCI uses by preference to refer to the concept. P108 Conceptual Entity Preferred Name Preferred_Name Preferred Name Preferred Term Preferred_Name Preferred_Name Concept Unique Identifiers, or CUIs, are concept numbers assigned by the National Library of Medicine (NLM). If a concept in any NCI-maintained knowledgebase exists in the NLM Unified Medical Language System (UMLS), NCI includes the NLM CUI among the information we provide about the concept. P207 Conceptual Entity UMLS CUI UMLS_CUI UMLS_CUI UMLS_CUI This property is used to indicate when a non-EVS entity has contributed to, and has a stake in, a concept. This is used where such entities, within or outside NCI, have indicated the need to be able to track their own concepts. A single concept can have multiple instances of this property if multiple entities have such a defined stake. P322 Conceptual Entity Contributing Source Contributing_Source Contributing_Source Contributing_Source English language definitions of what a source other than NCI means by the concept. These are limited to 1024 characters. They include information about the definition's source in a form that can easily be interpreted by software. P325 Conceptual Entity [source] Definition ALT_DEFINITION ALT_DEFINITION ALT_DEFINITION true A retired unique concept identifier created and stored as Concept Name by legacy EVS software. Use of these values was long discouraged, but continued as late as 2009 when creation of new values ceased and Concept Name was retired. Legacy values are intended solely to help resolve and update earlier coding. P366 Conceptual Entity Legacy Concept Name Legacy Concept Name Legacy_Concept_Name P371 Conceptual Entity NICHD_Hierarchy_Term NICHD NICHD_Hierarchy_Term NICHD_Hierarchy_Term Design notes are notations made by NCI vocabulary curators. They are intended to provide supplemental, unstructured information to the user or additional insight about the concept. P98 Conceptual Entity DesignNote DesignNote DesignNote DesignNote YH, JX a chinese translation represents a chinese translation of the existing term. Chinese translation The AE 'cough AE' has the 'label of AE outcome' of 'cough'; 'infection AE' has the 'label of AE outcom' of 'infection'. an annotation property that represents the label of an adverse event Yongqun Oliver He, Jiangan Hardy Xie label of adverse event outcome adverse event outcome has_MedDRA_id ISA alternative term An alternative term used by the ISA tools project (http://isa-tools.org). Requested by Alejandra Gonzalez-Beltran https://sourceforge.net/tracker/?func=detail&aid=3603413&group_id=177891&atid=886178 Person: Alejandra Gonzalez-Beltran Person: Philippe Rocca-Serra ISA tools project (http://isa-tools.org) ISA alternative term NIAID GSCID-BRC alternative term An alternative term used by the National Institute of Allergy and Infectious Diseases (NIAID) Genomic Sequencing Centers for Infectious Diseases (GSCID) and Bioinformatics Resource Centers (BRC). PERSON: Chris Stoeckert, Jie Zheng NIAID GSCID-BRC metadata working group NIAID GSCID-BRC alternative term IEDB alternative term An alternative term used by the IEDB. PERSON:Randi Vita, Jason Greenbaum, Bjoern Peters IEDB IEDB alternative term the symbol assigned by the nomenclature authority Oliver He, Yue Liu symbol from nomenclature authority the full name assigned by the nomenclature authority Oliver He, Yue Liu full name from nomenclature authority A GeneID in the NCBI Gene database Oliver He, Yue Liu NCBI GeneID the NCBI LocusTag name of a gene Oliver He, Yue Liu NCBI LocusTag the map location of a gene Oliver He, Yue Liu gene map location a date of content modification Oliver He, Yue Liu modification date The NCBITaxon ontology ID of an organism. Oliver He, Yue Liu organism NCBITaxon ID A chromosome ID where a gene is located. Oliver He chromosome ID of gene an annotation property that specifies the type of a gene Oliver He type of gene an annotation property that specifies a nomenclature status Oliver He nomenclature status an annotation property that shows the GO information associated with a specific gene. Yongqun He YH: use the convention: GO_ID (EC: xx; Qualifier: xx; PMID: xxxxx;) where GO_ID is a GO ID, EC is the Evidence Code, Qualifier is a specific association type, and PMID is a PubMed ID of a paper that supports the gene-GO association. has GO association An annotation property that represents a gene's association with PubMed publication(s). Yongqun He YH: use the format: PMID: pmid1, pmid2, ... where pmid1 and pmid2 are specfic PubMed IDs (PMIDs). has PubMed association A subproperty of seeAlso that represents a NCIT identifier mapped to the specified term Oliver He term mapping to NCIT ID A subproperty of seeAlso that represents a UMLS CUI identifier mapped to the specified term Oliver He term mapping to UMLS CUI alternative term in Chinese temporal interpretation An assertion that holds between an OWL Object Property and a temporal interpretation that elucidates how OWL Class Axioms that use this property are to be interpreted in a temporal context. temporal interpretation temporal interpretation https://oborel.github.io/obo-relations/temporal-semantics/ https://code.google.com/p/obo-relations/wiki/ROAndTime https://github.com/oborel/obo-relations/wiki/ROAndTime An assertion that involves at least one OWL object that is intended to be expanded into one or more logical axioms. The logical expansion can yield axioms expressed using any formal logical system, including, but not limited to OWL2-DL. logical macro assertion http://purl.obolibrary.org/obo/ro/docs/shortcut-relations/ A logical macro assertion whose domain is an IRI for a property logical macro assertion on a property Used to annotate object properties to describe a logical meta-property or characteristic of the object property. logical macro assertion on an object property logical macro assertion on an annotation property relation p is the direct form of relation q iff p is a subPropertyOf q, p does not have the Transitive characteristic, q does have the Transitive characteristic, and for all x, y: x q y -> exists z1, z2, ..., zn such that x p z1 ... z2n y The general property hierarchy is: "directly P" SubPropertyOf "P" Transitive(P) Where we have an annotation assertion "directly P" "is direct form of" "P" If we have the annotation P is-direct-form-of Q, and we have inverses P' and Q', then it follows that P' is-direct-form-of Q' Chris Mungall is direct form of relation p is the indirect form of relation q iff p is a subPropertyOf q, and there exists some p' such that p' is the direct form of q, p' o p' -> p, and forall x,y : x q y -> either (1) x p y or (2) x p' y Chris Mungall is indirect form of Used to annotate object properties representing a causal relationship where the value indicates a direction. Should be "+", "-" or "0" cjm 2018-03-13T23:59:29Z is directional form of cjm 2018-03-14T00:03:16Z is positive form of cjm 2018-03-14T00:03:24Z is negative form of part-of is homeomorphic for independent continuants. R is homemorphic for C iff (1) there exists some x,y such that x R y, and x and y instantiate C and (2) for all x, if x is an instance of C, and there exists some y some such that x R y, then it follows that y is an instance of C. cjm 2018-10-21T19:46:34Z R homeomorphic-for C expands to: C SubClassOf R only C. Additionally, for any class D that is disjoint with C, we can also expand to C DisjointWith R some D, D DisjointWith R some C. is homeomorphic for An alternate textual definition for a class taken unmodified from an external source. This definition may have been used to derive a generalized definition for the new class. UBPROP:0000001 uberon external_definition true external_definition This annotation property may be replaced with an annotation property from an external ontology such as IAO external_definition A textual description of an axiom loss in this ontology compared to an external ontology. UBPROP:0000002 uberon axiom_lost_from_external_ontology true axiom_lost_from_external_ontology This annotation property may be replaced with an annotation property from an external ontology such as IAO axiom_lost_from_external_ontology Notes on the homology status of this class. UBPROP:0000003 uberon homology_notes true homology_notes This annotation property may be replaced with an annotation property from an external ontology such as IAO homology_notes UBPROP:0000006 uberon implements_design_pattern true implements_design_pattern implements_design_pattern Used to connect a class to an adjectival form of its label. For example, a class with label 'intestine' may have a relational adjective 'intestinal'. UBPROP:0000007 uberon has_relational_adjective true has_relational_adjective has_relational_adjective Notes on the how instances of this class vary across species. UBPROP:0000008 uberon taxon_notes true taxon_notes taxon_notes Notes on the ontogenic development of instances of this class. This annotation property may be replaced with an annotation property from an external ontology such as IAO UBPROP:0000011 uberon development_notes true development_notes development_notes Notes on how similar or equivalent classes are represented in other ontologies. This annotation property may be replaced with an annotation property from an external ontology such as IAO UBPROP:0000012 uberon external_ontology_notes true external_ontology_notes external_ontology_notes FMA has terms like 'set of X'. In general we do not include set-of terms in uberon, but provide a mapping between the singular form and the FMA set term UBPROP:0000202 uberon fma_set_term true fma_set_term fma_set_term An annotation property that represents the trade name of a product. Oliver He trade name The vaccine Prevnar (trade name) has a FDA-defined proper name: Pneumococcal 7-valent Conjugate Vaccine (Diphtheria CRM197 Protein). Reference: https://www.fda.gov/biologicsbloodvaccines/vaccines/approvedproducts/ucm180017.htm An annotation property that represents the proper name of a vaccine, which is defined in an official way such as one defined by FDA. Kallan Roan Oliver He vaccine proper name The vaccine Prevnar has the manufacturer: Wyeth Pharmaceuticals Inc. Reference: https://www.fda.gov/biologicsbloodvaccines/vaccines/approvedproducts/ucm180017.htm An annotation property that represents the manufacturer of a vaccine Kallan Roan Oliver He vaccine manufacturer An annotation property that refers to a specific CVX ID. Oliver He Penny Pan https://www2a.cdc.gov/vaccines/iis/iisstandards/vaccines.asp?rpt=cvx CVX code This annotation property gives the unique label of all Apollo_SV entities that are refered to in the schema. The UAL is the denotator for the Apollo_SV class in the schema. There can at all times only be ONE value of UAL for each class. UAL Unique Apollo Label A metadata relation between a class and its taxonomic rank (eg species, family) ncbi_taxonomy has_rank Examples of a Contributor include a person, an organisation, or a service. Typically, the name of a Contributor should be used to indicate the entity. uberon dc-contributor true dc-contributor An entity responsible for making contributions to the content of the resource. Contributor Contributor contributor Examples of a Creator include a person, an organisation, or a service. Typically, the name of a Creator should be used to indicate the entity. An entity primarily responsible for making the content of the resource. Creator Creator Typically, Date will be associated with the creation or availability of the resource. Recommended best practice for encoding the date value is defined in a profile of ISO 8601 [W3CDTF] and follows the YYYY-MM-DD format. A date associated with an event in the life cycle of the resource. Date Date Description may include but is not limited to: an abstract, table of contents, reference to a graphical representation of content or a free-text account of the content. An account of the content of the resource. Description Description Typically, Format may include the media-type or dimensions of the resource. Format may be used to determine the software, hardware or other equipment needed to display or operate the resource. Examples of dimensions include size and duration. Recommended best practice is to select a value from a controlled vocabulary (for example, the list of Internet Media Types [MIME] defining computer media formats). The physical or digital manifestation of the resource. Format Format The present resource may be derived from the Source resource in whole or in part. Recommended best practice is to reference the resource by means of a string or number conforming to a formal identification system. A reference to a resource from which the present resource is derived. Source Source Typically, a Subject will be expressed as keywords, key phrases or classification codes that describe a topic of the resource. Recommended best practice is to select a value from a controlled vocabulary or formal classification scheme. The topic of the content of the resource. Subject and Keywords Subject and Keywords Mark Miller 2018-05-11T13:47:29Z consider Author of the class. created_by Date class was created. creation_date ID of merged class. has_alternative_id An alternative label for a class or property which has a more general meaning than the preferred name/primary label. https://github.com/information-artifact-ontology/ontology-metadata/issues/18 has broad synonym has_broad_synonym https://github.com/information-artifact-ontology/ontology-metadata/issues/18 Reference database or publication source. database_cross_reference has_definition An alternative label for a class or property which has the exact same meaning than the preferred name/primary label. Exact synonym. Fully qualified synonym, contains the string, term type, source, and an optional source code if appropriate. Each subfield is deliniated to facilitate interpretation by software. https://github.com/information-artifact-ontology/ontology-metadata/issues/20 FULL_SYN Synonym with Source Data has exact synonym has exact synonym has_exact_synonym https://github.com/information-artifact-ontology/ontology-metadata/issues/20 An alternative label for a class or property which has a more specific meaning than the preferred name/primary label. https://github.com/information-artifact-ontology/ontology-metadata/issues/19 has narrow synonym has_narrow_synonym https://github.com/information-artifact-ontology/ontology-metadata/issues/19 has_obo_format_version Name space of the ontology. disease_ontology has_obo_namespace An alternative label for a class or property that has been used synonymously with the primary term name, but the usage is not strictly correct. Has related synonym. https://github.com/information-artifact-ontology/ontology-metadata/issues/21 has related synonym has_related_synonym https://github.com/information-artifact-ontology/ontology-metadata/issues/21 has_synonym_type An identifier for an individual entity. An identifier is an information content entity that is the outcome of a dubbing process and is used to refer to one instance of entity shared by a group of people to refer to that individual entity. id In subset. Used to associate the concept defining a particular terminology subset with concepts that belong to this subset. Concept_In_Subset in subset in_subset shorthand ontology instance unique identifier ontology IUI ontology version instance unique identifier ontology version IUI Comment. comment Is defined by. is defined by rdfs:isDefinedBy label A human readable name for this class. label label uberon seeAlso true seeAlso see also A skos concept mapping used to link two concepts, indicating a high degree of confidence that the concepts can be used interchangeably. has exact match uberon depicted_by true depicted_by depicted by C24 has_Ingredient C28 has_MoA C20 has_PE C32 has_PK C38 may_prevent C34 may_treat C50 site_of_metabolism is part of my brain is part of my body (continuant parthood, two material entities) my stomach cavity is part of my stomach (continuant parthood, immaterial entity is part of material entity) this day is part of this year (occurrent parthood) a core relation that holds between a part and its whole Everything is part of itself. Any part of any part of a thing is itself part of that thing. Two distinct things cannot be part of each other. Occurrents are not subject to change and so parthood between occurrents holds for all the times that the part exists. Many continuants are subject to change, so parthood between continuants will only hold at certain times, but this is difficult to specify in OWL. See http://purl.obolibrary.org/obo/ro/docs/temporal-semantics/ Occurrents are not subject to change and so parthood between occurrents holds for all the times that the part exists. Many continuants are subject to change, so parthood between continuants will only hold at certain times, but this is difficult to specify in OWL. See https://code.google.com/p/obo-relations/wiki/ROAndTime Parthood requires the part and the whole to have compatible classes: only an occurrent can be part of an occurrent; only a process can be part of a process; only a continuant can be part of a continuant; only an independent continuant can be part of an independent continuant; only an immaterial entity can be part of an immaterial entity; only a specifically dependent continuant can be part of a specifically dependent continuant; only a generically dependent continuant can be part of a generically dependent continuant. (This list is not exhaustive.) A continuant cannot be part of an occurrent: use 'participates in'. An occurrent cannot be part of a continuant: use 'has participant'. A material entity cannot be part of an immaterial entity: use 'has location'. A specifically dependent continuant cannot be part of an independent continuant: use 'inheres in'. An independent continuant cannot be part of a specifically dependent continuant: use 'bearer of'. part of part_of BFO:0000050 protein part_of part_of is part of part of part of part_of part_of http://www.obofoundry.org/ro/#OBO_REL:part_of has part my body has part my brain (continuant parthood, two material entities) my stomach has part my stomach cavity (continuant parthood, material entity has part immaterial entity) this year has part this day (occurrent parthood) a core relation that holds between a whole and its part Everything has itself as a part. Any part of any part of a thing is itself part of that thing. Two distinct things cannot have each other as a part. Occurrents are not subject to change and so parthood between occurrents holds for all the times that the part exists. Many continuants are subject to change, so parthood between continuants will only hold at certain times, but this is difficult to specify in OWL. See http://purl.obolibrary.org/obo/ro/docs/temporal-semantics/ Occurrents are not subject to change and so parthood between occurrents holds for all the times that the part exists. Many continuants are subject to change, so parthood between continuants will only hold at certain times, but this is difficult to specify in OWL. See https://code.google.com/p/obo-relations/wiki/ROAndTime Parthood requires the part and the whole to have compatible classes: only an occurrent have an occurrent as part; only a process can have a process as part; only a continuant can have a continuant as part; only an independent continuant can have an independent continuant as part; only a specifically dependent continuant can have a specifically dependent continuant as part; only a generically dependent continuant can have a generically dependent continuant as part. (This list is not exhaustive.) A continuant cannot have an occurrent as part: use 'participates in'. An occurrent cannot have a continuant as part: use 'has participant'. An immaterial entity cannot have a material entity as part: use 'location of'. An independent continuant cannot have a specifically dependent continuant as part: use 'bearer of'. A specifically dependent continuant cannot have an independent continuant as part: use 'inheres in'. has_part BFO:0000051 chebi_ontology protein has_part false has_part has part has part has_part inheres-in_at inheresInAt b inheres_in c at t =Def. b is a dependent continuant & c is an independent continuant that is not a spatial region & b s-depends_on c at t. (axiom label in BFO2 Reference: [051-002]) Alan Ruttenberg: This is a binary version of a ternary time-indexed, instance-level, relation. The BFO reading of the binary relation 'inheres in at all times@en' is: forall(t) exists_at(x,t) -> exists_at(y,t) and 'inheres in@en(x,y,t)'. BFO 2 Reference: Inherence is a subrelation of s-depends_on which holds between a dependent continuant and an independent continuant that is not a spatial region. Since dependent continuants cannot migrate from one independent continuant bearer to another, it follows that if b s-depends_on independent continuant c at some time, then b s-depends_on c at all times at which a exists. Inherence is in this sense redundantly time-indexed.For example, consider the particular instance of openness inhering in my mouth at t as I prepare to take a bite out of a donut, followed by a closedness at t+1 when I bite the donut and start chewing. The openness instance is then shortlived, and to say that it s-depends_on my mouth at all times at which this openness exists, means: at all times during this short life. Every time you make a fist, you make a new (instance of the universal) fist. (Every time your hand has the fist-shaped quality, there is created a new instance of the universal fist-shaped quality.) BFO2 Reference: independent continuant that is not a spatial region BFO2 Reference: specifically dependent continuant (iff (inheresInAt a b t) (and (DependentContinuant a) (IndependentContinuant b) (not (SpatialRegion b)) (specificallyDependsOnAt a b t))) // axiom label in BFO2 CLIF: [051-002] inheres in at all times bearer of bearer_of http://purl.obolibrary.org/obo/omrse.owl is bearer of is_bearer_of realized in this disease is realized in this disease course this fragility is realized in this shattering this investigator role is realized in this investigation is realized by realized_in http://purl.obolibrary.org/obo/ro.owl [copied from inverse property 'realizes'] to say that b realizes c at t is to assert that there is some material entity d & b is a process which has participant d at t & c is a disposition or role of which d is bearer_of at t& the type instantiated by b is correlated with the type instantiated by c. (axiom label in BFO2 Reference: [059-003]) Paraphrase of elucidation: a relation between a realizable entity and a process, where there is some material entity that is bearer of the realizable entity and participates in the process, and the realizable entity comes to be realized in the course of the process realized in realizes this disease course realizes this disease this investigation realizes this investigator role this shattering realizes this fragility to say that b realizes c at t is to assert that there is some material entity d & b is a process which has participant d at t & c is a disposition or role of which d is bearer_of at t& the type instantiated by b is correlated with the type instantiated by c. (axiom label in BFO2 Reference: [059-003]) Paraphrase of elucidation: a relation between a process and a realizable entity, where there is some material entity that is bearer of the realizable entity and participates in the process, and the realizable entity comes to be realized in the course of the process realizes concretized-by_st [copied from inverse property 'concretizes at some time'] You may concretize a piece of software by installing it in your computer [copied from inverse property 'concretizes at some time'] You may concretize a recipe that you find in a cookbook by turning it into a plan which exists as a realizable dependent continuant in your head. [copied from inverse property 'concretizes at some time'] you may concretize a poem as a pattern of memory traces in your head [copied from inverse property 'concretizes at some time'] Alan Ruttenberg: This is a binary version of a ternary time-indexed, instance level, relation. The BFO reading of the binary relation 'concretizes at some time@en' is: exists t, exists_at(x,t) & exists_at(y,t) & 'concretizes@en'(x,y,t) [copied from inverse property 'concretizes at some time'] b concretizes c at t means: b is a specifically dependent continuant & c is a generically dependent continuant & for some independent continuant that is not a spatial region d, b s-depends_on d at t & c g-depends on d at t & if c migrates from bearer d to another bearer e than a copy of b will be created in e. (axiom label in BFO2 Reference: [075-002]) concretized by at some time concretizes_st concretizesAt You may concretize a piece of software by installing it in your computer You may concretize a recipe that you find in a cookbook by turning it into a plan which exists as a realizable dependent continuant in your head. you may concretize a poem as a pattern of memory traces in your head Alan Ruttenberg: This is a binary version of a ternary time-indexed, instance level, relation. The BFO reading of the binary relation 'concretizes at some time@en' is: exists t, exists_at(x,t) & exists_at(y,t) & 'concretizes@en'(x,y,t) b concretizes c at t means: b is a specifically dependent continuant & c is a generically dependent continuant & for some independent continuant that is not a spatial region d, b s-depends_on d at t & c g-depends on d at t & if c migrates from bearer d to another bearer e than a copy of b will be created in e. (axiom label in BFO2 Reference: [075-002]) if b g-depends on c at some time t, then there is some d, such that d concretizes b at t and d s-depends_on c at t. (axiom label in BFO2 Reference: [076-001]) (forall (x y t) (if (concretizesAt x y t) (and (SpecificallyDependentContinuant x) (GenericallyDependentContinuant y) (exists (z) (and (IndependentContinuant z) (specificallyDependsOnAt x z t) (genericallyDependsOnAt y z t)))))) // axiom label in BFO2 CLIF: [075-002] (forall (x y t) (if (genericallyDependsOnAt x y t) (exists (z) (and (concretizesAt z x t) (specificallyDependsOnAt z y t))))) // axiom label in BFO2 CLIF: [076-001] concretizes at some time preceded by x is preceded by y if and only if the time point at which y ends is before or equivalent to the time point at which x starts. Formally: x preceded by y iff ω(y) <= α(x), where α is a function that maps a process to a start point, and ω is a function that maps a process to an end point. An example is: translation preceded_by transcription; aging preceded_by development (not however death preceded_by aging). Where derives_from links classes of continuants, preceded_by links classes of processes. Clearly, however, these two relations are not independent of each other. Thus if cells of type C1 derive_from cells of type C, then any cell division involving an instance of C1 in a given lineage is preceded_by cellular processes involving an instance of C. The assertion P preceded_by P1 tells us something about Ps in general: that is, it tells us something about what happened earlier, given what we know about what happened later. Thus it does not provide information pointing in the opposite direction, concerning instances of P1 in general; that is, that each is such as to be succeeded by some instance of P. Note that an assertion to the effect that P preceded_by P1 is rather weak; it tells us little about the relations between the underlying instances in virtue of which the preceded_by relation obtains. Typically we will be interested in stronger relations, for example in the relation immediately_preceded_by, or in relations which combine preceded_by with a condition to the effect that the corresponding instances of P and P1 share participants, or that their participants are connected by relations of derivation, or (as a first step along the road to a treatment of causality) that the one process in some way affects (for example, initiates or regulates) the other. is preceded by preceded_by http://www.obofoundry.org/ro/#OBO_REL:preceded_by preceded by precedes x precedes y if and only if the time point at which x ends is before or equivalent to the time point at which y starts. Formally: x precedes y iff ω(x) <= α(y), where α is a function that maps a process to a start point, and ω is a function that maps a process to an end point. precedes occurs in b occurs_in c =def b is a process and c is a material entity or immaterial entity& there exists a spatiotemporal region r and b occupies_spatiotemporal_region r.& forall(t) if b exists_at t then c exists_at t & there exist spatial regions s and s’ where & b spatially_projects_onto s at t& c is occupies_spatial_region s’ at t& s is a proper_continuant_part_of s’ at t occurs_in unfolds in unfolds_in Paraphrase of definition: a relation between a process and an independent continuant, in which the process takes place entirely within the independent continuant occurs in s-depends-on_at specificallyDependsOn A pain s-depends_on the organism that is experiencing the pain a gait s-depends_on the walking object. (All at some specific time.) a shape s-depends_on the shaped object one-sided s-dependence of a dependent continuant on an independent continuant: an instance of headache s-depends_on some head one-sided s-dependence of a dependent continuant on an independent continuant: an instance of temperature s-depends_on some organism one-sided s-dependence of a process on something: a process of cell death s-depends_on a cell one-sided s-dependence of a process on something: an instance of seeing (a relational process) s-depends_on some organism and on some seen entity, which may be an occurrent or a continuant one-sided s-dependence of one occurrent on another: a process of answering a question is dependent on a prior process of asking a question one-sided s-dependence of one occurrent on another: a process of obeying a command is dependent on a prior process of issuing a command one-sided s-dependence of one occurrent on multiple independent continuants: a relational process of hitting a ball with a cricket bat one-sided s-dependence of one occurrent on multiple independent continuants: a relational process of paying cash to a merchant in exchange for a bag of figs reciprocal s-dependence between occurrents: a process of buying and the associated process of selling reciprocal s-dependence between occurrents: a process of increasing the volume of a portion of gas while temperature remains constant and the associated process of decreasing the pressure exerted by the gas reciprocal s-dependence between occurrents: in a game of chess the process of playing with the white pieces is mutually dependent on the process of playing with the black pieces the one-sided dependence of an occurrent on an independent continuant: football match on the players, the ground, the ball the one-sided dependence of an occurrent on an independent continuant: handwave on a hand the three-sided reciprocal s-dependence of the hue, saturation and brightness of a color [45 the three-sided reciprocal s-dependence of the pitch, timbre and volume of a tone [45 the two-sided reciprocal s-dependence of the roles of husband and wife [20 Alan Ruttenberg: This is a binary version of a ternary time-indexed, instance-level, relation. The BFO reading of the binary relation 'specifically depends on at all times@en' is: forall(t) exists_at(x,t) -> exists_at(y,t) and 'specifically depends on@en(x,y,t)'. BFO 2 Reference: An entity – for example an act of communication or a game of football – can s-depends_on more than one entity. Complex phenomena for example in the psychological and social realms (such as inferring, commanding and requesting) or in the realm of multi-organismal biological processes (such as infection and resistance), will involve multiple families of dependence relations, involving both continuants and occurrents [1, 4, 28 BFO 2 Reference: S-dependence is just one type of dependence among many; it is what, in the literature, is referred to as ‘existential dependence’ [87, 46, 65, 20 BFO 2 Reference: the relation of s-depends_on does not in every case require simultaneous existence of its relata. Note the difference between such cases and the cases of continuant universals defined historically: the act of answering depends existentially on the prior act of questioning; the human being who was baptized or who answered a question does not himself depend existentially on the prior act of baptism or answering. He would still exist even if these acts had never taken place. BFO2 Reference: specifically dependent continuant\; process; process boundary To say that b s-depends_on a at t is to say that b and c do not share common parts & b is of its nature such that it cannot exist unless c exists & b is not a boundary of c and b is not a site of which c is the host [64 If b is s-depends_on something at some time, then b is not a material entity. (axiom label in BFO2 Reference: [052-001]) If b s-depends_on something at t, then there is some c, which is an independent continuant and not a spatial region, such that b s-depends_on c at t. (axiom label in BFO2 Reference: [136-001]) If occurrent b s-depends_on some independent continuant c at t, then b s-depends_on c at every time at which b exists. (axiom label in BFO2 Reference: [015-002]) an entity does not s-depend_on any of its (continuant or occurrent) parts or on anything it is part of. (axiom label in BFO2 Reference: [013-002]) if b s-depends_on c at t & c s-depends_on d at t then b s-depends_on d at t. (axiom label in BFO2 Reference: [054-002]) (forall (x y t) (if (and (Entity x) (or (continuantPartOfAt y x t) (continuantPartOfAt x y t) (occurrentPartOf x y) (occurrentPartOf y x))) (not (specificallyDependsOnAt x y t)))) // axiom label in BFO2 CLIF: [013-002] (forall (x y t) (if (and (Occurrent x) (IndependentContinuant y) (specificallyDependsOnAt x y t)) (forall (t_1) (if (existsAt x t_1) (specificallyDependsOnAt x y t_1))))) // axiom label in BFO2 CLIF: [015-002] (forall (x y t) (if (specificallyDependsOnAt x y t) (exists (z) (and (IndependentContinuant z) (not (SpatialRegion z)) (specificallyDependsOnAt x z t))))) // axiom label in BFO2 CLIF: [136-001] (forall (x y z t) (if (and (specificallyDependsOnAt x y t) (specificallyDependsOnAt y z t)) (specificallyDependsOnAt x z t))) // axiom label in BFO2 CLIF: [054-002] (forall (x) (if (exists (y t) (specificallyDependsOnAt x y t)) (not (MaterialEntity x)))) // axiom label in BFO2 CLIF: [052-001] specifically depends on at all times has_granular_part has granular part granular part of granular_part_of is granular part of located-at-r_st occupiesSpatialRegionAt Alan Ruttenberg: This is a binary version of a ternary time-indexed, instance level, relation. The BFO reading of the binary relation 'occupies spatial region at some time@en' is: exists t, exists_at(x,t) & exists_at(y,t) & 'occupies spatial region@en'(x,y,t) BFO2 Reference: independent continuant BFO2 Reference: spatial region b occupies_spatial_region r at t means that r is a spatial region in which independent continuant b is exactly located (axiom label in BFO2 Reference: [041-002]) every region r is occupies_spatial_region r at all times. (axiom label in BFO2 Reference: [042-002]) if b occupies_spatial_region r at t & b continuant_part_of b at t, then there is some r which is continuant_part_of r at t such that b occupies_spatial_region r at t. (axiom label in BFO2 Reference: [043-001]) (forall (r t) (if (Region r) (occupiesSpatialRegionAt r r t))) // axiom label in BFO2 CLIF: [042-002] (forall (x r t) (if (occupiesSpatialRegionAt x r t) (and (SpatialRegion r) (IndependentContinuant x)))) // axiom label in BFO2 CLIF: [041-002] (forall (x y r_1 t) (if (and (occupiesSpatialRegionAt x r_1 t) (continuantPartOfAt y x t)) (exists (r_2) (and (continuantPartOfAt r_2 r_1 t) (occupiesSpatialRegionAt y r_2 t))))) // axiom label in BFO2 CLIF: [043-001] occupies spatial region at some time exists-at existsAt BFO2 Reference: entity BFO2 Reference: temporal region b exists_at t means: b is an entity which exists at some temporal region t. (axiom label in BFO2 Reference: [118-002]) exists at o-has-part hasOccurrentPart [copied from inverse property 'part of occurrent'] Mary’s 5th birthday occurrent_part_of Mary’s life [copied from inverse property 'part of occurrent'] The process of a footballer’s heart beating once is an occurrent part but not a temporal_part of a game of football. [copied from inverse property 'part of occurrent'] the first set of the tennis match occurrent_part_of the tennis match. b has_occurrent_part c = Def. c occurrent_part_of b. (axiom label in BFO2 Reference: [007-001]) [copied from inverse property 'part of occurrent'] BFO 2 Reference: a (continuant or occurrent) part of itself. We appreciate that this is counterintuitive for some users, since it implies for example that President Obama is a part of himself. However it brings benefits in simplifying the logical formalism, and it captures an important feature of identity, namely that it is the limit case of mereological inclusion. [copied from inverse property 'part of occurrent'] BFO2 Reference: occurrent [copied from inverse property 'part of occurrent'] b occurrent_part_of c =Def. b is a part of c & b and c are occurrents. (axiom label in BFO2 Reference: [003-002]) (iff (hasOccurrentPart a b) (occurrentPartOf b a)) // axiom label in BFO2 CLIF: [007-001] has occurrent part o-has-ppart hasProperOccurrentPart [copied from inverse property 'proper part of occurrent'] b proper_occurrent_part_of c =Def. b occurrent_part_of c & b and c are not identical. (axiom label in BFO2 Reference: [005-001]) b has_proper_occurrent_part c = Def. c proper_occurrent_part_of b. [XXX-001 has proper occurrent part r-location-of_st [copied from inverse property 'occupies spatial region at some time'] Alan Ruttenberg: This is a binary version of a ternary time-indexed, instance level, relation. The BFO reading of the binary relation 'occupies spatial region at some time@en' is: exists t, exists_at(x,t) & exists_at(y,t) & 'occupies spatial region@en'(x,y,t) [copied from inverse property 'occupies spatial region at some time'] BFO2 Reference: independent continuant [copied from inverse property 'occupies spatial region at some time'] BFO2 Reference: spatial region [copied from inverse property 'occupies spatial region at some time'] b occupies_spatial_region r at t means that r is a spatial region in which independent continuant b is exactly located (axiom label in BFO2 Reference: [041-002]) has spatial occupant at some time has-s-dep_st [copied from inverse property 'specifically depends on at some time'] A pain s-depends_on the organism that is experiencing the pain [copied from inverse property 'specifically depends on at some time'] a gait s-depends_on the walking object. (All at some specific time.) [copied from inverse property 'specifically depends on at some time'] a shape s-depends_on the shaped object [copied from inverse property 'specifically depends on at some time'] one-sided s-dependence of a dependent continuant on an independent continuant: an instance of headache s-depends_on some head [copied from inverse property 'specifically depends on at some time'] one-sided s-dependence of a dependent continuant on an independent continuant: an instance of temperature s-depends_on some organism [copied from inverse property 'specifically depends on at some time'] one-sided s-dependence of a process on something: a process of cell death s-depends_on a cell [copied from inverse property 'specifically depends on at some time'] one-sided s-dependence of a process on something: an instance of seeing (a relational process) s-depends_on some organism and on some seen entity, which may be an occurrent or a continuant [copied from inverse property 'specifically depends on at some time'] one-sided s-dependence of one occurrent on another: a process of answering a question is dependent on a prior process of asking a question [copied from inverse property 'specifically depends on at some time'] one-sided s-dependence of one occurrent on another: a process of obeying a command is dependent on a prior process of issuing a command [copied from inverse property 'specifically depends on at some time'] one-sided s-dependence of one occurrent on multiple independent continuants: a relational process of hitting a ball with a cricket bat [copied from inverse property 'specifically depends on at some time'] one-sided s-dependence of one occurrent on multiple independent continuants: a relational process of paying cash to a merchant in exchange for a bag of figs [copied from inverse property 'specifically depends on at some time'] reciprocal s-dependence between occurrents: a process of buying and the associated process of selling [copied from inverse property 'specifically depends on at some time'] reciprocal s-dependence between occurrents: a process of increasing the volume of a portion of gas while temperature remains constant and the associated process of decreasing the pressure exerted by the gas [copied from inverse property 'specifically depends on at some time'] reciprocal s-dependence between occurrents: in a game of chess the process of playing with the white pieces is mutually dependent on the process of playing with the black pieces [copied from inverse property 'specifically depends on at some time'] the one-sided dependence of an occurrent on an independent continuant: football match on the players, the ground, the ball [copied from inverse property 'specifically depends on at some time'] the one-sided dependence of an occurrent on an independent continuant: handwave on a hand [copied from inverse property 'specifically depends on at some time'] the three-sided reciprocal s-dependence of the hue, saturation and brightness of a color [45 [copied from inverse property 'specifically depends on at some time'] the three-sided reciprocal s-dependence of the pitch, timbre and volume of a tone [45 [copied from inverse property 'specifically depends on at some time'] the two-sided reciprocal s-dependence of the roles of husband and wife [20 [copied from inverse property 'specifically depends on at some time'] Alan Ruttenberg: This is a binary version of a ternary time-indexed, instance level, relation. The BFO reading of the binary relation 'specifically depends on at some time@en' is: exists t, exists_at(x,t) & exists_at(y,t) & 'specifically depends on@en'(x,y,t) [copied from inverse property 'specifically depends on at some time'] BFO 2 Reference: An entity – for example an act of communication or a game of football – can s-depends_on more than one entity. Complex phenomena for example in the psychological and social realms (such as inferring, commanding and requesting) or in the realm of multi-organismal biological processes (such as infection and resistance), will involve multiple families of dependence relations, involving both continuants and occurrents [1, 4, 28 [copied from inverse property 'specifically depends on at some time'] BFO 2 Reference: S-dependence is just one type of dependence among many; it is what, in the literature, is referred to as ‘existential dependence’ [87, 46, 65, 20 [copied from inverse property 'specifically depends on at some time'] BFO 2 Reference: the relation of s-depends_on does not in every case require simultaneous existence of its relata. Note the difference between such cases and the cases of continuant universals defined historically: the act of answering depends existentially on the prior act of questioning; the human being who was baptized or who answered a question does not himself depend existentially on the prior act of baptism or answering. He would still exist even if these acts had never taken place. [copied from inverse property 'specifically depends on at some time'] BFO2 Reference: specifically dependent continuant\; process; process boundary [copied from inverse property 'specifically depends on at some time'] To say that b s-depends_on a at t is to say that b and c do not share common parts & b is of its nature such that it cannot exist unless c exists & b is not a boundary of c and b is not a site of which c is the host [64 has specific dependent at some time occupied-by [copied from inverse property 'occupies spatiotemporal region'] BFO 2 Reference: The occupies_spatiotemporal_region and occupies_temporal_region relations are the counterpart, on the occurrent side, of the relation occupies_spatial_region. [copied from inverse property 'occupies spatiotemporal region'] p occupies_spatiotemporal_region s. This is a primitive relation between an occurrent p and the spatiotemporal region s which is its spatiotemporal extent. (axiom label in BFO2 Reference: [082-003]) has spatiotemporal occupant occupies occupiesSpatiotemporalRegion BFO 2 Reference: The occupies_spatiotemporal_region and occupies_temporal_region relations are the counterpart, on the occurrent side, of the relation occupies_spatial_region. p occupies_spatiotemporal_region s. This is a primitive relation between an occurrent p and the spatiotemporal region s which is its spatiotemporal extent. (axiom label in BFO2 Reference: [082-003]) occupies spatiotemporal region o-part-of occurrentPartOf Mary’s 5th birthday occurrent_part_of Mary’s life The process of a footballer’s heart beating once is an occurrent part but not a temporal_part of a game of football. the first set of the tennis match occurrent_part_of the tennis match. [copied from inverse property 'has occurrent part'] b has_occurrent_part c = Def. c occurrent_part_of b. (axiom label in BFO2 Reference: [007-001]) BFO 2 Reference: a (continuant or occurrent) part of itself. We appreciate that this is counterintuitive for some users, since it implies for example that President Obama is a part of himself. However it brings benefits in simplifying the logical formalism, and it captures an important feature of identity, namely that it is the limit case of mereological inclusion. BFO2 Reference: occurrent b occurrent_part_of c =Def. b is a part of c & b and c are occurrents. (axiom label in BFO2 Reference: [003-002]) occurrent_part_of is antisymmetric. (axiom label in BFO2 Reference: [123-001]) occurrent_part_of is reflexive (every occurrent entity is an occurrent_part_of itself). (axiom label in BFO2 Reference: [113-002]) occurrent_part_of is transitive. (axiom label in BFO2 Reference: [112-001]) occurrent_part_of satisfies unique product. (axiom label in BFO2 Reference: [125-001]) occurrent_part_of satisfies weak supplementation. (axiom label in BFO2 Reference: [124-001]) (forall (x y t) (if (and (occurrentPartOf x y t) (not (= x y))) (exists (z) (and (occurrentPartOf z y t) (not (exists (w) (and (occurrentPartOf w x t) (occurrentPartOf w z t)))))))) // axiom label in BFO2 CLIF: [124-001] (forall (x y t) (if (and (occurrentPartOf x y t) (occurrentPartOf y x t)) (= x y))) // axiom label in BFO2 CLIF: [123-001] (forall (x y t) (if (exists (v) (and (occurrentPartOf v x t) (occurrentPartOf v y t))) (exists (z) (forall (u w) (iff (iff (occurrentPartOf w u t) (and (occurrentPartOf w x t) (occurrentPartOf w y t))) (= z u)))))) // axiom label in BFO2 CLIF: [125-001] (forall (x y z) (if (and (occurrentPartOf x y) (occurrentPartOf y z)) (occurrentPartOf x z))) // axiom label in BFO2 CLIF: [112-001] (forall (x) (if (Occurrent x) (occurrentPartOf x x))) // axiom label in BFO2 CLIF: [113-002] part of occurrent o-ppart-of properOccurrentPartOf [copied from inverse property 'has proper occurrent part'] b has_proper_occurrent_part c = Def. c proper_occurrent_part_of b. [XXX-001 b proper_occurrent_part_of c =Def. b occurrent_part_of c & b and c are not identical. (axiom label in BFO2 Reference: [005-001]) (iff (properOccurrentPartOf a b) (and (occurrentPartOf a b) (not (= a b)))) // axiom label in BFO2 CLIF: [005-001] proper part of occurrent t-part-of temporalPartOf the 4th year of your life is a temporal part of your life\. The first quarter of a game of football is a temporal part of the whole game\. The process of your heart beating from 4pm to 5pm today is a temporal part of the entire process of your heart beating.\ The 4th year of your life is a temporal part of your life the process boundary which separates the 3rd and 4th years of your life. your heart beating from 4pm to 5pm today is a temporal part of the process of your heart beating b proper_temporal_part_of c =Def. b temporal_part_of c & not (b = c). (axiom label in BFO2 Reference: [116-001]) b temporal_part_of c =Def.b occurrent_part_of c & & for some temporal region t, b occupies_temporal_region t & for all occurrents d, t (if d occupies_temporal_region t & t? occurrent_part_of t then (d occurrent_part_of a iff d occurrent_part_of b)). (axiom label in BFO2 Reference: [078-003]) if b proper_temporal_part_of c, then there is some d which is a proper_temporal_part_of c and which shares no parts with b. (axiom label in BFO2 Reference: [117-002]) (forall (x y) (if (properTemporalPartOf x y) (exists (z) (and (properTemporalPartOf z y) (not (exists (w) (and (temporalPartOf w x) (temporalPartOf w z)))))))) // axiom label in BFO2 CLIF: [117-002] (iff (properTemporalPartOf a b) (and (temporalPartOf a b) (not (= a b)))) // axiom label in BFO2 CLIF: [116-001] (iff (temporalPartOf a b) (and (occurrentPartOf a b) (exists (t) (and (TemporalRegion t) (occupiesSpatioTemporalRegion a t))) (forall (c t_1) (if (and (Occurrent c) (occupiesSpatioTemporalRegion c t_1) (occurrentPartOf t_1 r)) (iff (occurrentPartOf c a) (occurrentPartOf c b)))))) // axiom label in BFO2 CLIF: [078-003] temporal part of st-projects-onto-s_st projects onto spatial region at some time s-projection-of-st_st spatial projection of spatiotemporal at some time st-projects-onto-t projects onto temporal region t-projection-of-st temporal projection of spatiotemporal spans occupiesTemporalRegion p occupies_temporal_region t. This is a primitive relation between an occurrent p and the temporal region t upon which the spatiotemporal region p occupies_spatiotemporal_region projects. (axiom label in BFO2 Reference: [132-001]) occupies temporal region span-of spanOf [copied from inverse property 'occupies temporal region'] p occupies_temporal_region t. This is a primitive relation between an occurrent p and the temporal region t upon which the spatiotemporal region p occupies_spatiotemporal_region projects. (axiom label in BFO2 Reference: [132-001]) has temporal occupant during-which-exists [copied from inverse property 'exists at'] BFO2 Reference: entity [copied from inverse property 'exists at'] BFO2 Reference: temporal region [copied from inverse property 'exists at'] b exists_at t means: b is an entity which exists at some temporal region t. (axiom label in BFO2 Reference: [118-002]) during which exists bearer-of_at bearerOfAt b bearer_of c at t =Def. c s-depends_on b at t & b is an independent continuant that is not a spatial region. (axiom label in BFO2 Reference: [053-004]) Alan Ruttenberg: This is a binary version of a ternary time-indexed, instance-level, relation. The BFO reading of the binary relation 'bearer of at all times@en' is: forall(t) exists_at(x,t) -> exists_at(y,t) and 'bearer of@en(x,y,t)'. BFO2 Reference: independent continuant that is not a spatial region BFO2 Reference: specifically dependent continuant (iff (bearerOfAt a b t) (and (specificallyDependsOnAt b a t) (IndependentContinuant a) (not (SpatialRegion a)) (existsAt b t))) // axiom label in BFO2 CLIF: [053-004] bearer of at all times has-d_at hasDispositionAt a has_disposition b at t =Def. b disposition_of a at t. (axiom label in BFO2 Reference: [069-001]) Alan Ruttenberg: This is a binary version of a ternary time-indexed, instance-level, relation. The BFO reading of the binary relation 'has disposition at all times@en' is: forall(t) exists_at(x,t) -> exists_at(y,t) and 'has disposition@en(x,y,t)'. (iff (hasDispositionAt a b t) (dispositionOf b a t)) // axiom label in BFO2 CLIF: [069-001] has disposition at all times has-s-dep_at has specific dependent at all times s-depends-on_st specificallyDependsOn A pain s-depends_on the organism that is experiencing the pain a gait s-depends_on the walking object. (All at some specific time.) a shape s-depends_on the shaped object one-sided s-dependence of a dependent continuant on an independent continuant: an instance of headache s-depends_on some head one-sided s-dependence of a dependent continuant on an independent continuant: an instance of temperature s-depends_on some organism one-sided s-dependence of a process on something: a process of cell death s-depends_on a cell one-sided s-dependence of a process on something: an instance of seeing (a relational process) s-depends_on some organism and on some seen entity, which may be an occurrent or a continuant one-sided s-dependence of one occurrent on another: a process of answering a question is dependent on a prior process of asking a question one-sided s-dependence of one occurrent on another: a process of obeying a command is dependent on a prior process of issuing a command one-sided s-dependence of one occurrent on multiple independent continuants: a relational process of hitting a ball with a cricket bat one-sided s-dependence of one occurrent on multiple independent continuants: a relational process of paying cash to a merchant in exchange for a bag of figs reciprocal s-dependence between occurrents: a process of buying and the associated process of selling reciprocal s-dependence between occurrents: a process of increasing the volume of a portion of gas while temperature remains constant and the associated process of decreasing the pressure exerted by the gas reciprocal s-dependence between occurrents: in a game of chess the process of playing with the white pieces is mutually dependent on the process of playing with the black pieces the one-sided dependence of an occurrent on an independent continuant: football match on the players, the ground, the ball the one-sided dependence of an occurrent on an independent continuant: handwave on a hand the three-sided reciprocal s-dependence of the hue, saturation and brightness of a color [45 the three-sided reciprocal s-dependence of the pitch, timbre and volume of a tone [45 the two-sided reciprocal s-dependence of the roles of husband and wife [20 Alan Ruttenberg: This is a binary version of a ternary time-indexed, instance level, relation. The BFO reading of the binary relation 'specifically depends on at some time@en' is: exists t, exists_at(x,t) & exists_at(y,t) & 'specifically depends on@en'(x,y,t) BFO 2 Reference: An entity – for example an act of communication or a game of football – can s-depends_on more than one entity. Complex phenomena for example in the psychological and social realms (such as inferring, commanding and requesting) or in the realm of multi-organismal biological processes (such as infection and resistance), will involve multiple families of dependence relations, involving both continuants and occurrents [1, 4, 28 BFO 2 Reference: S-dependence is just one type of dependence among many; it is what, in the literature, is referred to as ‘existential dependence’ [87, 46, 65, 20 BFO 2 Reference: the relation of s-depends_on does not in every case require simultaneous existence of its relata. Note the difference between such cases and the cases of continuant universals defined historically: the act of answering depends existentially on the prior act of questioning; the human being who was baptized or who answered a question does not himself depend existentially on the prior act of baptism or answering. He would still exist even if these acts had never taken place. BFO2 Reference: specifically dependent continuant\; process; process boundary To say that b s-depends_on a at t is to say that b and c do not share common parts & b is of its nature such that it cannot exist unless c exists & b is not a boundary of c and b is not a site of which c is the host [64 If b is s-depends_on something at some time, then b is not a material entity. (axiom label in BFO2 Reference: [052-001]) If b s-depends_on something at t, then there is some c, which is an independent continuant and not a spatial region, such that b s-depends_on c at t. (axiom label in BFO2 Reference: [136-001]) If occurrent b s-depends_on some independent continuant c at t, then b s-depends_on c at every time at which b exists. (axiom label in BFO2 Reference: [015-002]) an entity does not s-depend_on any of its (continuant or occurrent) parts or on anything it is part of. (axiom label in BFO2 Reference: [013-002]) if b s-depends_on c at t & c s-depends_on d at t then b s-depends_on d at t. (axiom label in BFO2 Reference: [054-002]) (forall (x y t) (if (and (Entity x) (or (continuantPartOfAt y x t) (continuantPartOfAt x y t) (occurrentPartOf x y) (occurrentPartOf y x))) (not (specificallyDependsOnAt x y t)))) // axiom label in BFO2 CLIF: [013-002] (forall (x y t) (if (and (Occurrent x) (IndependentContinuant y) (specificallyDependsOnAt x y t)) (forall (t_1) (if (existsAt x t_1) (specificallyDependsOnAt x y t_1))))) // axiom label in BFO2 CLIF: [015-002] (forall (x y t) (if (specificallyDependsOnAt x y t) (exists (z) (and (IndependentContinuant z) (not (SpatialRegion z)) (specificallyDependsOnAt x z t))))) // axiom label in BFO2 CLIF: [136-001] (forall (x y z t) (if (and (specificallyDependsOnAt x y t) (specificallyDependsOnAt y z t)) (specificallyDependsOnAt x z t))) // axiom label in BFO2 CLIF: [054-002] (forall (x) (if (exists (y t) (specificallyDependsOnAt x y t)) (not (MaterialEntity x)))) // axiom label in BFO2 CLIF: [052-001] specifically depends on at some time c-part-of_st continuantPartOfAt Mary’s arm continuant_part_of Mary in the time of her life prior to her operation the Northern hemisphere of the planet Earth is a part of the planet Earth at all times at which the planet Earth exists. [copied from inverse property 'has continuant part at some time'] b has_continuant_part c at t = Def. c continuant_part_of b at t. (axiom label in BFO2 Reference: [006-001]) Alan Ruttenberg: This is a binary version of a ternary time-indexed, instance level, relation. The BFO reading of the binary relation 'part of continuant at some time@en' is: exists t, exists_at(x,t) & exists_at(y,t) & 'part of continuant@en'(x,y,t) BFO 2 Reference: Immaterial entities are in some cases continuant parts of their material hosts. Thus the hold of a ship, for example, is a part of the ship; it may itself have parts, which may have names (used for example by ship stow planners, customs inspectors, and the like). Immaterial entities under both 1. and 2. can be of zero, one, two or three dimensions. We define:a(immaterial entity)[Definition: a is an immaterial entity = Def. a is an independent continuant that has no material entities as parts. (axiom label in BFO2 Reference: [028-001]) BFO 2 Reference: a (continuant or occurrent) part of itself. We appreciate that this is counterintuitive for some users, since it implies for example that President Obama is a part of himself. However it brings benefits in simplifying the logical formalism, and it captures an important feature of identity, namely that it is the limit case of mereological inclusion. BFO2 Reference: continuant BFO2 Reference: continuantThe range for ‘t’ (as in all cases throughout this document unless otherwise specified) is: temporal region. [copied from inverse property 'has continuant part at some time'] Alan Ruttenberg: This is a binary version of a ternary time-indexed, instance level, relation. The BFO reading of the binary relation 'has continuant part at some time@en' is: exists t, exists_at(x,t) & exists_at(y,t) & 'has continuant part@en'(x,y,t) b continuant_part_of c at t =Def. b is a part of c at t & t is a time & b and c are continuants. (axiom label in BFO2 Reference: [002-001]) continuant_part_of is antisymmetric. (axiom label in BFO2 Reference: [120-001]) continuant_part_of is reflexive (every continuant entity is a continuant_part_of itself). (axiom label in BFO2 Reference: [111-002]) continuant_part_of is transitive. (axiom label in BFO2 Reference: [110-001]) continuant_part_of satisfies unique product. (axiom label in BFO2 Reference: [122-001]) continuant_part_of satisfies weak supplementation. (axiom label in BFO2 Reference: [121-001]) if b continuant_part_of c at t and b is an independent continuant, then b is located_in c at t. (axiom label in BFO2 Reference: [047-002]) (forall (x t) (if (Continuant x) (continuantPartOfAt x x t))) // axiom label in BFO2 CLIF: [111-002] (forall (x y t) (if (and (continuantPartOfAt x y t) (IndependentContinuant x)) (locatedInAt x y t))) // axiom label in BFO2 CLIF: [047-002] (forall (x y t) (if (and (continuantPartOfAt x y t) (continuantPartOfAt y x t)) (= x y))) // axiom label in BFO2 CLIF: [120-001] (forall (x y t) (if (and (continuantPartOfAt x y t) (not (= x y))) (exists (z) (and (continuantPartOfAt z y t) (not (exists (w) (and (continuantPartOfAt w x t) (continuantPartOfAt w z t)))))))) // axiom label in BFO2 CLIF: [121-001] (forall (x y t) (if (exists (v) (and (continuantPartOfAt v x t) (continuantPartOfAt v y t))) (exists (z) (forall (u w) (iff (iff (continuantPartOfAt w u t) (and (continuantPartOfAt w x t) (continuantPartOfAt w y t))) (= z u)))))) // axiom label in BFO2 CLIF: [122-001] (forall (x y z t) (if (and (continuantPartOfAt x y t) (continuantPartOfAt y z t)) (continuantPartOfAt x z t))) // axiom label in BFO2 CLIF: [110-001] (iff (ImmaterialEntity a) (and (IndependentContinuant a) (not (exists (b t) (and (MaterialEntity b) (continuantPartOfAt b a t)))))) // axiom label in BFO2 CLIF: [028-001] part of continuant at some time c-has-part_st hasContinuantPartAt [copied from inverse property 'part of continuant at some time'] Mary’s arm continuant_part_of Mary in the time of her life prior to her operation [copied from inverse property 'part of continuant at some time'] the Northern hemisphere of the planet Earth is a part of the planet Earth at all times at which the planet Earth exists. b has_continuant_part c at t = Def. c continuant_part_of b at t. (axiom label in BFO2 Reference: [006-001]) Alan Ruttenberg: This is a binary version of a ternary time-indexed, instance level, relation. The BFO reading of the binary relation 'has continuant part at some time@en' is: exists t, exists_at(x,t) & exists_at(y,t) & 'has continuant part@en'(x,y,t) [copied from inverse property 'part of continuant at some time'] Alan Ruttenberg: This is a binary version of a ternary time-indexed, instance level, relation. The BFO reading of the binary relation 'part of continuant at some time@en' is: exists t, exists_at(x,t) & exists_at(y,t) & 'part of continuant@en'(x,y,t) [copied from inverse property 'part of continuant at some time'] BFO 2 Reference: Immaterial entities are in some cases continuant parts of their material hosts. Thus the hold of a ship, for example, is a part of the ship; it may itself have parts, which may have names (used for example by ship stow planners, customs inspectors, and the like). Immaterial entities under both 1. and 2. can be of zero, one, two or three dimensions. We define:a(immaterial entity)[Definition: a is an immaterial entity = Def. a is an independent continuant that has no material entities as parts. (axiom label in BFO2 Reference: [028-001]) [copied from inverse property 'part of continuant at some time'] BFO 2 Reference: a (continuant or occurrent) part of itself. We appreciate that this is counterintuitive for some users, since it implies for example that President Obama is a part of himself. However it brings benefits in simplifying the logical formalism, and it captures an important feature of identity, namely that it is the limit case of mereological inclusion. [copied from inverse property 'part of continuant at some time'] BFO2 Reference: continuant [copied from inverse property 'part of continuant at some time'] BFO2 Reference: continuantThe range for ‘t’ (as in all cases throughout this document unless otherwise specified) is: temporal region. [copied from inverse property 'part of continuant at some time'] b continuant_part_of c at t =Def. b is a part of c at t & t is a time & b and c are continuants. (axiom label in BFO2 Reference: [002-001]) (iff (hasContinuantPartAt a b t) (continuantPartOfAt b a t)) // axiom label in BFO2 CLIF: [006-001] has continuant part at some time c-has-part-object_at [copied from inverse property 'part of continuant at all times'] Mary’s arm continuant_part_of Mary in the time of her life prior to her operation [copied from inverse property 'part of continuant at all times'] the Northern hemisphere of the planet Earth is a part of the planet Earth at all times at which the planet Earth exists. forall(t) exists_at(y,t) -> exists_at(x,t) and 'has continuant part'(x,y,t) This is a binary version of a ternary time-indexed, instance level, relation. Unlike the rest of the temporalized relations which temporally quantify over existence of the subject of the relation, this relation temporally quantifies over the existence of the object of the relation. The relation is provided tentatively, to assess whether the GO needs such a relation. It is inverse of 'part of continuant at all times' [copied from inverse property 'part of continuant at all times'] Alan Ruttenberg: This is a binary version of a ternary time-indexed, instance-level, relation. The BFO reading of the binary relation 'part of continuant at all times@en' is: forall(t) exists_at(x,t) -> exists_at(y,t) and 'part of continuant@en(x,y,t)'. [copied from inverse property 'part of continuant at all times'] BFO 2 Reference: Immaterial entities are in some cases continuant parts of their material hosts. Thus the hold of a ship, for example, is a part of the ship; it may itself have parts, which may have names (used for example by ship stow planners, customs inspectors, and the like). Immaterial entities under both 1. and 2. can be of zero, one, two or three dimensions. We define:a(immaterial entity)[Definition: a is an immaterial entity = Def. a is an independent continuant that has no material entities as parts. (axiom label in BFO2 Reference: [028-001]) [copied from inverse property 'part of continuant at all times'] BFO 2 Reference: a (continuant or occurrent) part of itself. We appreciate that this is counterintuitive for some users, since it implies for example that President Obama is a part of himself. However it brings benefits in simplifying the logical formalism, and it captures an important feature of identity, namely that it is the limit case of mereological inclusion. [copied from inverse property 'part of continuant at all times'] BFO2 Reference: continuant [copied from inverse property 'part of continuant at all times'] BFO2 Reference: continuantThe range for ‘t’ (as in all cases throughout this document unless otherwise specified) is: temporal region. [copied from inverse property 'part of continuant at all times'] b continuant_part_of c at t =Def. b is a part of c at t & t is a time & b and c are continuants. (axiom label in BFO2 Reference: [002-001]) has continuant part at all times that part exists is host of An object property that represents a relation between a material entity (e.g., drug or respirator) and a disease process where a drug is effective in treating a host against the disease process. Oliver He This term can be changed to the RO term 'is substance that treats' (RO_0002606). So it may be obsolete. treatment for An object property that represents a relation between a drug and a chemical entity that is the active ingredient of the drug Oliver He, Yingtong Liu https://en.wikipedia.org/wiki/Active_ingredient has active ingredient Oliver He, Asiyah Lin This relation is restricted to use for the LDTs authorization, means a diagnostic test deice is only authorized to use at the certain organization such as a company or hospital defined in the EUA authorization letter. EUA-authorized use at A short-cut relation that represents a direct relationship between a PCR test kit and the target gene (or gene region) that the test kit is designed to run a PCR assay for amplifying and detecting the targeted gene or gene region. Asiyah Yu Lin, Oliver He PCR kit detects gene An object property that represents a relation between a material entity (such as a drug or chemical or vaccine) and an adverse event (AE) where the administration of the material entity is susceptible to the presence of the adverse event. Note: This term needs to be moved to the OAE ontology. Oliver He, Yingtong Liu This term needs to be transferred to OAE susceptible to adverse event An object property that represents a relation between an assay and an organization and the assay is performed at the organization such as a company or hospital Asiyah Yu Lin, Oliver He performed at assay performed at We can use the following axiom to represent the relation between a camel and MERS-CoV: MERS-COV: ‘has susceptible host’ some Camelus An object property that represents a relation between a microbe and an organism that serves as the host role and can host the survival of the microbe. Oliver He, Yang Wang has susceptible host An object property that represents a relation between a chemical entity and a protein where the chemical entity can degrate the protein. Oliver He, Jinyang Du chemical degrades protein An object property that represents the relation between a disease process and a pathogen where the disease process is caused by the infection with the pathogen. Oliver He caused by infection with An object property between a binding process and a paritipant where the participant is one input of the binding process. Oliver He, Anthony Huffman has binding participant An object property that represents a relation between a chemical entity and a protein where the chemical entity can target the protein. Note that the chemical entity is usually an active compound of a corresponding drug. Oliver He, Yingtong Liu chemical has protein target as modulator https://en.wikipedia.org/wiki/Enzyme_modulator We make the relation 'chemical has protein target as modulator' as an alternative term here since the modulator is a very broad term that covers different topics including enzyme inhibitor/inducer, agonist, antagonist, etc. chemical has protein target An object property that represents a relation between a chemical entity and a protein where the chemical entity can target the protein as an enzyme inhibitor. Note that the chemical entity is usually an active compound of a corresponding drug. Oliver He, Yingtong Liu chemical has protein target as inhibitor https://en.wikipedia.org/wiki/Enzyme_inhibitor chemical inhibits protein An object property that represents a relation between a chemical entity and a protein where the chemical entity can target the protein as an receptor antagonist. Note that the chemical entity is usually an active compound of a corresponding drug. Oliver He, Yingtong Liu https://en.wikipedia.org/wiki/Receptor_antagonist chemical has protein target as antagonist An object property that represents a relation between a chemical entity and a protein where the chemical entity can target the protein as an receptor agonist. Note that the chemical entity is usually an active compound of a corresponding drug. An agonist is a chemical that binds to a receptor and activates the receptor to produce a biological response. Oliver He, Yingtong Liu https://en.wikipedia.org/wiki/Agonist chemical has protein target as agonist An object property that represents a relation between a chemical entity and a protein where the chemical entity can target the protein as an binder that chemically binds to the targeted protein. Note that the chemical entity is usually an active compound of a corresponding drug. Oliver He, Yingtong Liu chemical has protein target as binder chemical binds protein An object property that represents a relation between a chemical entity and a protein where the chemical entity can target the protein as an enzyme inducer. Note that the chemical entity is usually an active compound of a corresponding drug. An enzyme inducer is a type of chemical that increases the metabolic activity of an enzyme either by binding to the enzyme and activating it, or by increasing the expression of the gene coding for the enzyme. Oliver He, Yingtong Liu chemical has protein target as inducer https://en.wikipedia.org/wiki/Enzyme_inducer chemical induces protein An object property that represents a relation between a drug and a protein where the drug can target the protein. Yingtong Liu, Oliver He drug has protein target An object property that represents a relation between a chemical entity and a protein where the chemical entity can target the protein as a potentiator. Note that the chemical entity is usually an active compound of a corresponding drug. In clinical pharmacology, a potentiator is a drug, herb, or chemical that intensifies the effects of a given drug or protein regulator. Oliver He, Yingtong Liu https://en.wikipedia.org/wiki/Potentiator chemical has protein target as potentiator An object property that represents a relation between a chemical entity and a protein where the chemical entity can target the protein as an enzyme activator. Note that the chemical entity is usually an active compound of a corresponding drug. An enzyme inducer is a type of drug or chemcial that increases the metabolic activity of an enzyme either by binding to the enzyme and activating it, or by increasing the expression of the gene coding for the enzyme. Oliver He, Yingtong Liu chemical has protein target as activator https://en.wikipedia.org/wiki/Enzyme_activator chemical activates protein An object property that represents a relation between a drug and a protein where the drug can target the protein as an receptor agonist. An agonist is a drug that binds to a receptor and activates the receptor to produce a biological response. Yingtong Liu, Oliver He https://en.wikipedia.org/wiki/Agonist drug has protein target as agonist An object property that represents a relation between a drug and a protein where the drug can target the protein as an receptor antagonist. Yingtong Liu, Oliver He https://en.wikipedia.org/wiki/Receptor_antagonist drug has protein target as antagonist An object property that represents a relation between a drug and a protein where the drug can target the protein as an binder that chemically binds to the targeted protein. Yingtong Liu, Oliver He drug has protein target as binder An object property that represents a relation between a drug and a protein where the drug can target the protein as an enzyme inducer. An enzyme inducer is a type of chemical that increases the metabolic activity of an enzyme either by binding to the enzyme and activating it, or by increasing the expression of the gene coding for the enzyme. Yingtong Liu, Oliver He https://en.wikipedia.org/wiki/Enzyme_inducer drug has protein target as inducer An object property that represents a relation between a drug and a protein where the drug can target the protein as an enzyme inhibitor. Yingtong Liu, Oliver He https://en.wikipedia.org/wiki/Enzyme_inhibitor drug has protein target as inhibitor An object property that represents a relation between a drug and a protein where the drug can target the protein as a potentiator. In clinical pharmacology, a potentiator is a drug, herb, or chemical that intensifies the effects of a given drug or protein regulator. Yingtong Liu, Oliver He https://en.wikipedia.org/wiki/Potentiator drug has protein target as potentiator An object property that represents a relation between a drug and a protein where the drug can target the protein as an enzyme activator.An enzyme inducer is a type of drug or chemcial that increases the metabolic activity of an enzyme either by binding to the enzyme and activating it, or by increasing the expression of the gene coding for the enzyme. Yingtong Liu, Oliver He https://en.wikipedia.org/wiki/Enzyme_activator drug has protein target as activator An object property that represents a relation between a chemical entity and a virus where the chemical has an effective role against viral infection Yingtong Liu, Oliver He chemical effective against virus An object property that represents a relation between a chemical entity and a virus where the chemical has an effective role against viral replication in vivo Oliver He, Yingtong Liu chemical inhibits in vivo replication of virus An object property that represents a relation between a chemical entity and a virus where the chemical has an effective role against viral infection in vitro Oliver He, Yingtong Liu chemical effective in vitro against virus An object property that represents a relation between a chemical entity and a virus where the chemical has an effective role against viral infection in vivo Oliver He, Yingtong Liu chemical effective in vivo against virus An object property that represents a relation between a chemical entity and a virus where the chemical has an effective role against viral invasion in vivo Oliver He, Yingtong Liu chemical inhibits in vivo invasion of virus An object property that represents a relation between a chemical entity and a virus where the chemical has an effective role against viral replication in vitro Oliver He, Yingtong Liu chemical inhibits in vitro replication of virus An object property that represents a relation between a chemical entity and a virus where the chemical has an effective role against viral invasion in vitro Oliver He, Yingtong Liu chemical inhibits in vitro invasion of virus An object property that represents a relation between a chemical entity and a virus where the chemical has an effective role in modulating host response against virual infection Oliver He, Yingtong Liu chemical modulates response against virus An object property that represents a relation between a chemical entity and a virus where the chemical has an effective role in modulating host response against viral infection in vivo Oliver He, Yingtong Liu chemical modulates response in vivo against virus An object property that represents a relation between a chemical entity and a virus where the chemical has an effective role in modulating host response against viral infection in vitro Oliver He, Yingtong Liu chemical modulates response in vitro against virus An object property that represents a relation between a chemical entity and a virus where the chemical has an effective role against virual invasion Oliver He, Yingtong Liu chemical inhibits invasion of virus An object property that represents a relation between a chemical entity and a virus where the chemical has an effective role against virual replication Oliver He, Yingtong Liu chemical inhibits replication of virus An object property that represents a relation between a disease process and its susceptibility of inducing a phenotype outcome Oliver He, Yang Wang disease process susceptibly has phenotype An object property that represents a relation between a drug and a virus where the drug has an effective role against viral infection Yingtong Liu, Oliver He drug effective against virus An object property that represents a relation between a chemical entity and a virus where the chemical has an effective role against viral infection in vivo Yingtong Liu, Oliver He drug effective in vivo against virus A COVID-19 disease process susceptibly occurs in the kidney. An object property that represents a relation between a process and a material entity (particularly an organism, anatomical entity, or cell) in which the process has a susceptible disposition to occur. Oliver He, Anthony Huffman susceptibly occurs in drug camostat --> molecule TMPRSS2 An object property between material entity a and b where a is capable of inhibiting the activity of b. Oliver He, Yingtong Liu capable of inhibiting activity of Oliver He, Yingtong Liu An object property between material entity a and b where a is capable of inducing the production of b in vivo. induces in vivo production of TMPRSS2 is responsible for priming of the viral spike protein that entails cleavage of the spike protein at two potential sites, Arg685/Ser686 and Arg815/Ser816. doi: https://doi.org/10.1101/2020.04.21.052639. An object property between material entity a and b where a is capable of priming the activity of b Oliver He, Yingtong Liu capable of priming activity of a subproperty of 'enabled by' that represents a relation between a process and an enzyme where a protein is catalyzed by the enzyme in a catalytic reaction Oliver He, Anthoney Huffman catalyzed by ARDS --> cytokine storm A causal relationship with disease as subject that shows that the realization of the disease is caused by a phenotype. Oliver He disease induced by phenotype Oliver He causal relation related to phenotype Oliver He phenotype has causal agent COVID-19 disease (process) --> hypertension Oliver He, Yang Wang An object property that represents a relation between a disease process and a phenotype comorbidity where the disease (e.g., COVID-19 disease process) with the comorbidity is likely to have more severe outcome. disease susceptibly severe with comorbidity causal process for agent process up-regulates agent An object property that represents a relation between a molecular variant and a gene or protein where the variant derives from the gene or protein Oliver He variant of a causal relation between a process and a phenotype where the process is capable of inducing the phenotype. Oliver He process capable of inducing phenotype a causal relation between a material entity and a phenotype where the material agent is capable of inducing the phenotype. Oliver He agent capable of inducing phenotype A subproperty of 'has participant' that represents a relation between a process and a participant where the participant has the ligand role. Oliver He, Yingtong Liu, Peiling Tan has ligand A subproperty of 'has participant' that represents a relation between a process and a participant where the participant has the receptor role. Oliver He, Yingtong Liu, Peiling Tan has receptor An object property that defines a relation between a microbe variant and an AA variant where the microbe (like SARS_CoV-2) variant has the AA variant such that the microbe variant changes its AA from a previous one to a new one. Anthony Huffman, Oliver He An AA variant represents not only an amino acid (AA), but also a record of change from a previous AA to a new one. Therefore, instead of using 'has part', we generate this new property to represent the history of AA mutation. has characteristic AA variant An object property that represents a relation between an organism and a gene where the organism is susceptible to have an up-regulation of the expression of the gene. Oliver He, Anthony Huffman organism susceptibly has up-regulated gene An object property that represents a relation between a gene and an organism where the gene is susceptibly up-regulated in the organism. Anthony Huffman, Oliver He gene susceptibly up-regulated in organism An object property that represents a relation between two epitopes X and Y where X is an homologous epitope of Y. Anthony Huffman, Oliver He homologous epitope of An object property that represents a relation between a pathway (biological process) and a process in which the pathway is susceptibly to differential regulation in the process. Anthony Huffman, Yongqun 'Oliver' He pathway susceptibly regulated in An object property that represents a relation between a pathway (biological process) and a process in which the pathway is susceptibly to differential up-regulation in the process. Anthony Huffman, Yongqun 'Oliver' He pathway susceptibly up-regulated in An object property that represents a relation between a molecule and a receptor of the molecule where the molecule binds physically to the receptor. Anthony Huffman, Oliver He binding to receptor An object property that represents a relation between a pathway (biological process) and a process in which the pathway is susceptibly to differential down-regulation in the process. Anthony Huffman, Yongqun 'Oliver' He pathway susceptibly down-regulated in interactive relatoin between material entities capable of binding to susceptible to infection of susceptible to lethal infection of has genetic mutation An object property that represents a relation between a chemical entity and a protein where the chemical entity can target the protein as a modulator. Note that the chemical entity is usually an active compound of a corresponding drug. Zalan Shah, Ashley Yan, Oliver He chemical has protein target as modulator chemical modulates protein An object property that represents a relation between a chemical entity and a protein where the chemical entity can target the protein as a negative modulator. Note that the chemical entity is usually an active compound of a corresponding drug. Zalan Shah, Ashely Yan, Oliver He chemical has protein target as negative modulator A relation between two chemical entities X and Y such that if a portion of X is an epitope that binds to some antigen, there is also a portion of Y that is also an epitope which will bind to the same antigen. Anthony Huffman has epitope cross-reactivity An object property that represents a relation between a chemical entity and a protein where the chemical entity can target the protein as a stimulator. Note that the chemical entity is usually an active compound of a corresponding drug. Zalan Shah, Ashley Yan, Oliver He chemical has protein target as stimulator chemical stimulates protein An object property that represents a relation between a material entity (e.g., gene or protein) that is secreted from another material entity (e.g., cell). Oliver He secreted from Oliver He An object property that represents a relation between an entity and a motivation in which the entity has the motivation. has motivation Anthony Huffman, Oliver He An object property that defines a relation between an AA variant and a microbe variant where the microbe (like SARS_CoV-2) variant has the AA variant such that the microbe variant changes its AA from a previous one to a new one. is AA variant of has AA variant has AA mutation An object property that defines a relation between a microbe variant and an AA mutation where the microbe (like SARS_CoV-2) variant has the AA mutation such that the microbe variant has an AA change. This is used over AA variant for deletions or nonsense mutations. Anthony Huffman, Oliver He is AA mutation of An object property that defines a relation between a microbe variant and an AA mutation where the microbe (like SARS_CoV-2) variant has the AA mutation such that the microbe variant has an AA change that is used to identify a mircrobe variant. This is used over AA variant for deletions or nonsense mutations. An AA mutation represents the process of change from a previous AA to a new one. Therefore, instead of using 'has part', we generate this new property to represent the history of AA mutation. 'has AA mutation' is distinct from 'has AA variant' to account for mutations. has characteristic AA mutation Anthony Huffman, Oliver He An object property that defines a relation between an AA variant and a microbe variant where the microbe (like SARS_CoV-2) variant has the AA variant such that the microbe variant changes its AA from a previous one to a new one and that such a variant is used to identify a microbe variant.. is characteristic AA variant of An object property that defines a relation between a microbe variant and an AA mutation where the microbe (like SARS_CoV-2) variant has the AA mutation such that the microbe variant has an AA change that is used to identify a microbe variant. This is used over AA variant for deletions or nonsense mutations. Anthony Huffman is characteristic AA mutation of has mutated from device utilizes material A short-cut relation that represents a direct relationship between a PCR test and the target gene (or gene region) that the test is designed to amplify and detect the targeted gene or gene region. Asiyah Lin, Oliver He PCR detects gene susceptibly reduces vaccine efficacy Placeholder for VO susceptibly alters process susceptibly reduces process frequency Placeholder susceptibly increases process frequency Placeholder SARS-CoV-2 is 'capable of infecting host' some human An object property that represents a relation between a microbe and a host organism where the microbe is capable of infecting the host organism. Muhui Ye, Oliver He capable of infecting host has measurement unit label A relation between a value specification and its unit of measurement. http://purl.obolibrary.org/obo/obi.owl has measurement unit label is about This document is about information artifacts and their representations A (currently) primitive relation that relates an information artifact to an entity. is_about is a (currently) primitive relation that relates an information artifact to an entity. 7/6/2009 Alan Ruttenberg. Following discussion with Jonathan Rees, and introduction of "mentions" relation. Weaken the is_about relationship to be primitive. We will try to build it back up by elaborating the various subproperties that are more precisely defined. Some currently missing phenomena that should be considered "about" are predications - "The only person who knows the answer is sitting beside me" , Allegory, Satire, and other literary forms that can be topical without explicitly mentioning the topic. person:Alan Ruttenberg Smith, Ceusters, Ruttenberg, 2000 years of philosophy http://purl.obolibrary.org/obo/iao.owl is about is about denotes has_specified_input has_specified_input see is_input_of example_of_usage A relation between a planned process and a continuant participating in that process that is not created during the process. The presence of the continuant during the process is explicitly specified in the plan specification which the process realizes the concretization of. The inverse property of is_specified_input_of 8/17/09: specified inputs of one process are not necessarily specified inputs of a larger process that it is part of. This is in contrast to how 'has participant' works. PERSON: Alan Ruttenberg PERSON: Bjoern Peters PERSON: Larry Hunter PERSON: Melanie Coutot has_specified_input is_specified_input_of is_specified_input_of some Autologous EBV(Epstein-Barr virus)-transformed B-LCL (B lymphocyte cell line) is_input_for instance of Chromum Release Assay described at https://wiki.cbil.upenn.edu/obiwiki/index.php/Chromium_Release_assay A relation between a planned process and a continuant participating in that process that is not created during the process. The presence of the continuant during the process is explicitly specified in the plan specification which the process realizes the concretization of. Alan Ruttenberg PERSON:Bjoern Peters is_specified_input_of has_specified_output has_specified_output A relation between a planned process and a continuant participating in that process. The presence of the continuant at the end of the process is explicitly specified in the objective specification which the process realizes the concretization of. The inverse property of is_specified_output_of PERSON: Alan Ruttenberg PERSON: Bjoern Peters PERSON: Larry Hunter PERSON: Melanie Courtot has_specified_output is_manufactured_by http://www.affymetrix.com/products/arrays/specific/hgu133.affx is_manufactered_by http://www.affymetrix.com/ (if we decide to use these URIs for the actual entities) c is_manufactured_by o means that there was a process p in which c was built in which a person, or set of people or machines did the work(bore the "Manufacturer Role", and those people/and or machines were members or of directed by the organization to do this. Alan Ruttenberg Liju Fan has_make has_manufacturer is_manufactured_by is_specified_output_of is_specified_output_of A relation between a planned process and a continuant participating in that process. The presence of the continuant at the end of the process is explicitly specified in the objective specification which the process realizes the concretization of. Alan Ruttenberg PERSON:Bjoern Peters is_specified_output_of is_specified_output_of has_role A relation between a continuant C and a role R. The reciprocal relation of role_of. replaced by: http://purl.obolibrary.org/obo/BFO_0000087 GROUP:OBI:<http://obi.sourceforge.net> PERSON:Chris Mungal obsolete_has_role true achieves_planned_objective A cell sorting process achieves the objective specification 'material separation objective' This relation obtains between a planned process and a objective specification when the criteria specified in the objective specification are met at the end of the planned process. BP, AR, PPPB branch PPPB branch derived modified according to email thread from 1/23/09 in accordince with DT and PPPB branch achieves_planned_objective has grain the relation of the cells in the finger of the skin to the finger, in which an indeterminate number of grains are parts of the whole by virtue of being grains in a collective that is part of the whole, and in which removing one granular part does not nec- essarily damage or diminish the whole. Ontological Whether there is a fixed, or nearly fixed number of parts - e.g. fingers of the hand, chambers of the heart, or wheels of a car - such that there can be a notion of a single one being missing, or whether, by contrast, the number of parts is indeterminate - e.g., cells in the skin of the hand, red cells in blood, or rubber molecules in the tread of the tire of the wheel of the car. Discussion in Karslruhe with, among others, Alan Rector, Stefan Schulz, Marijke Keet, Melanie Courtot, and Alan Ruttenberg. Definition take from the definition of granular parthood in the cited paper. Needs work to put into standard form PERSON: Alan Ruttenberg PAPER: Granularity, scale and collectivity: When size does and does not matter, Alan Rector, Jeremy Rogers, Thomas Bittner, Journal of Biomedical Informatics 39 (2006) 333-349 has grain objective_achieved_by This relation obtains between an objective specification and a planned process when the criteria specified in the objective specification are met at the end of the planned process. OBI OBI objective_achieved_by has value specification A relation between an information content entity and a value specification that specifies its value. PERSON: James A. Overton OBI has value specification bound_to A relationship between two material entities that form a complex based on a selective, non-covalent interaction. The definition of this term is modeled after the Chebi:50967 and GO:0005488 terms. Further alignment of the logical definitions with those ontologies will require agreement on the placement of GO:molecular function in BFO among other things. OBI will retire this term once such an alignment is achieved as 'bound to' is not in the primary OBI scope. bound_to a 'part of continuant at some time' relation that incides a genome belongs to a organism. Yongqun He, Bin Zhao is genome of organism a relation between a gene and the organism where this gene belongs to the organism in nature. It does not include a foreign gene that is transferred to an organism by a genetic engineering method. Oliver He, Yue Liu is gene of organism An object property that represents a relation between a person with a biological sex and a process where the person has a specific susceptbility to a process Anthony Huffman, Oliver He has sex-specific susceptibility to An object property that represents a relation between a person with a biological sex and a process where the person has an increased susceptbility to a process compared to corresponding male population Anthony Huffman, Oliver He has increased susceptibility compared to male to Male has increased susceptibility to death due to COVID-19 infection compared to female. Note that in this case, the male can mean one single male individual. however, the female here means the whole female population. It is reported that the ratio of deaths in COVID-19 infected males to females is 1·21:1 in high-income countries, but 2·8:1 in low-income countries (Reference: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8023692/). An object property that represents a relation between a person with a biological sex and a process where the person has an increased susceptbility to a process compared to corresponding female population Anthony Huffman, Oliver He has increased susceptibility compared to female to has identifier A patient was admitted to the hospital from home or a long-term care facility. An object property that represents a relation between a patient and a site from which the patient was admitted. Long Tran, Oliver He http://ohdsi.github.io/CommonDataModel/cdm54.html#VISIT_OCCURRENCE admitted from After a visit, a person was discharged to home or a long-term care site. Typically this applies only to visits that have a length of stay of a day or more. An object property that represents a relation between a patient and a site to which the patient was discharged after a visit. http://ohdsi.github.io/CommonDataModel/cdm54.html#VISIT_OCCURRENCE discharged to inheres in this fragility inheres in this vase this fragility is a characteristic of this vase this red color inheres in this apple this red color is a characteristic of this apple a relation between a specifically dependent continuant (the characteristic) and any other entity (the bearer), in which the characteristic depends on the bearer for its existence. a relation between a specifically dependent continuant (the dependent) and an independent continuant (the bearer), in which the dependent specifically depends on the bearer for its existence A dependent inheres in its bearer at all times for which the dependent exists. inheres_in http://purl.obolibrary.org/obo/ro.owl Note that this relation was previously called "inheres in", but was changed to be called "characteristic of" because BFO2 uses "inheres in" in a more restricted fashion. This relation differs from BFO2:inheres_in in two respects: (1) it does not impose a range constraint, and thus it allows qualities of processes, as well as of information entities, whereas BFO2 restricts inheres_in to only apply to independent continuants (2) it is declared functional, i.e. something can only be a characteristic of one thing. characteristic of inheres in bearer of this apple is bearer of this red color this vase is bearer of this fragility Inverse of characteristic_of a relation between an independent continuant (the bearer) and a specifically dependent continuant (the dependent), in which the dependent specifically depends on the bearer for its existence A bearer can have many dependents, and its dependents can exist for different periods of time, but none of its dependents can exist when the bearer does not exist. bearer_of is bearer of bearer of has characteristic participates in this blood clot participates in this blood coagulation this input material (or this output material) participates in this process this investigator participates in this investigation a relation between a continuant and a process, in which the continuant is somehow involved in the process participates_in participates in has participant this blood coagulation has participant this blood clot this investigation has participant this investigator this process has participant this input material (or this output material) a relation between a process and a continuant, in which the continuant is somehow involved in the process Has_participant is a primitive instance-level relation between a process, a continuant, and a time at which the continuant participates in some way in the process. The relation obtains, for example, when this particular process of oxygen exchange across this particular alveolar membrane has_participant this particular sample of hemoglobin at this particular time. has_participant http://purl.obolibrary.org/obo/ro.owl http://www.obofoundry.org/ro/#OBO_REL:has_participant http://www.obofoundry.org/ro/#OBO_REL:has_participant has participant has_participant concretizes A journal article is an information artifact that inheres in some number of printed journals. For each copy of the printed journal there is some quality that carries the journal article, such as a pattern of ink. The quality (a specifically dependent continuant) concretizes the journal article (a generically dependent continuant), and both depend on that copy of the printed journal (an independent continuant). An investigator reads a protocol and forms a plan to carry out an assay. The plan is a realizable entity (a specifically dependent continuant) that concretizes the protocol (a generically dependent continuant), and both depend on the investigator (an independent continuant). The plan is then realized by the assay (a process). A relationship between a specifically dependent continuant and a generically dependent continuant, in which the generically dependent continuant depends on some independent continuant in virtue of the fact that the specifically dependent continuant also depends on that same independent continuant. Multiple specifically dependent continuants can concretize the same generically dependent continuant. concretizes this catalysis function is a function of this enzyme a relation between a function and an independent continuant (the bearer), in which the function specifically depends on the bearer for its existence A function inheres in its bearer at all times for which the function exists, however the function need not be realized at all the times that the function exists. function_of is function of function of this investigator role is a role of this person a relation between a role and an independent continuant (the bearer), in which the role specifically depends on the bearer for its existence A role inheres in its bearer at all times for which the role exists, however the role need not be realized at all the times that the role exists. is role of role_of This relation is modeled after the BFO relation of the same name which was in BFO2, but is used in a more restricted sense - specifically, we model this relation as functional (inherited from characteristic-of). Note that this relation is now removed from BFO2020. role of this enzyme has function this catalysis function (more colloquially: this enzyme has this catalysis function) a relation between an independent continuant (the bearer) and a function, in which the function specifically depends on the bearer for its existence A bearer can have many functions, and its functions can exist for different periods of time, but none of its functions can exist when the bearer does not exist. A function need not be realized at all the times that the function exists. has_function has function this apple has quality this red color a relation between an independent continuant (the bearer) and a quality, in which the quality specifically depends on the bearer for its existence A bearer can have many qualities, and its qualities can exist for different periods of time, but none of its qualities can exist when the bearer does not exist. has_quality has quality this person has role this investigator role (more colloquially: this person has this role of investigator) a relation between an independent continuant (the bearer) and a role, in which the role specifically depends on the bearer for its existence A bearer can have many roles, and its roles can exist for different periods of time, but none of its roles can exist when the bearer does not exist. A role need not be realized at all the times that the role exists. has_role RO:0000087 chebi_ontology has_role false false has_role has role has role a relation between an independent continuant (the bearer) and a disposition, in which the disposition specifically depends on the bearer for its existence has disposition inverse of has disposition This relation is modeled after the BFO relation of the same name which was in BFO2, but is used in a more restricted sense - specifically, we model this relation as functional (inherited from characteristic-of). Note that this relation is now removed from BFO2020. disposition of derives from this cell derives from this parent cell (cell division) this nucleus derives from this parent nucleus (nuclear division) a relation between two distinct material entities, the new entity and the old entity, in which the new entity begins to exist when the old entity ceases to exist, and the new entity inherits the significant portion of the matter of the old entity This is a very general relation. More specific relations are preferred when applicable, such as 'directly develops from'. derives_from derives from this parent cell derives into this cell (cell division) this parent nucleus derives into this nucleus (nuclear division) a relation between two distinct material entities, the old entity and the new entity, in which the new entity begins to exist when the old entity ceases to exist, and the new entity inherits the significant portion of the matter of the old entity This is a very general relation. More specific relations are preferred when applicable, such as 'directly develops into'. To avoid making statements about a future that may not come to pass, it is often better to use the backward-looking 'derives from' rather than the forward-looking 'derives into'. derives_into derives into penicillin (CHEBI:17334) is allergic trigger for penicillin allergy (DOID:0060520) A relation between a material entity and a condition (a phenotype or disease) of a host, in which the material entity is not part of the host, and is considered harmless to non-allergic hosts, and the condition results in pathological processes that include an abnormally strong immune response against the material entity. is allergic trigger for A relation between a material entity and a condition (a phenotype or disease) of a host, in which the material entity is part of the host itself, and the condition results in pathological processes that include an abnormally strong immune response against the material entity. is autoimmune trigger for penicillin allergy (DOID:0060520) has allergic trigger penicillin (CHEBI:17334) A relation between a condition (a phenotype or disease) of a host and a material entity, in which the material entity is not part of the host, and is considered harmless to non-allergic hosts, and the condition results in pathological processes that include an abnormally strong immune response against the material entity. has allergic trigger A relation between a condition (a phenotype or disease) of a host and a material entity, in which the material entity is part of the host itself, and the condition results in pathological processes that include an abnormally strong immune response against the material entity. has autoimmune trigger located in my brain is located in my head this rat is located in this cage a relation between two independent continuants, the target and the location, in which the target is entirely within the location Location as a relation between instances: The primitive instance-level relation c located_in r at t reflects the fact that each continuant is at any given time associated with exactly one spatial region, namely its exact location. Following we can use this relation to define a further instance-level location relation - not between a continuant and the region which it exactly occupies, but rather between one continuant and another. c is located in c1, in this sense, whenever the spatial region occupied by c is part_of the spatial region occupied by c1. Note that this relation comprehends both the relation of exact location between one continuant and another which obtains when r and r1 are identical (for example, when a portion of fluid exactly fills a cavity), as well as those sorts of inexact location relations which obtain, for example, between brain and head or between ovum and uterus Most location relations will only hold at certain times, but this is difficult to specify in OWL. See http://purl.obolibrary.org/obo/ro/docs/temporal-semantics/ Most location relations will only hold at certain times, but this is difficult to specify in OWL. See https://code.google.com/p/obo-relations/wiki/ROAndTime located_in http://www.obofoundry.org/ro/#OBO_REL:located_in http://www.obofoundry.org/ro/#OBO_REL:located_in located in x 'regulates in other organism' y if and only if: (x is the realization of a function to exert an effect on the frequency, rate or extent of y) AND (the agents of x are produced by organism o1 and the agents of y are produced by organism o2). David Osumi-Sutherland regulates in other organism A part of relation that applies only between occurrents. occurrent part of A 'has regulatory component activity' B if A and B are GO molecular functions (GO_0003674), A has_component B and A is regulated by B. dos 2017-05-24T09:30:46Z has regulatory component activity A relationship that holds between a GO molecular function and a component of that molecular function that negatively regulates the activity of the whole. More formally, A 'has regulatory component activity' B iff :A and B are GO molecular functions (GO_0003674), A has_component B and A is negatively regulated by B. dos 2017-05-24T09:31:01Z By convention GO molecular functions are classified by their effector function. Internal regulatory functions are treated as components. For example, NMDA glutmate receptor activity is a cation channel activity with positive regulatory component 'glutamate binding' and negative regulatory components including 'zinc binding' and 'magnesium binding'. has negative regulatory component activity A relationship that holds between a GO molecular function and a component of that molecular function that positively regulates the activity of the whole. More formally, A 'has regulatory component activity' B iff :A and B are GO molecular functions (GO_0003674), A has_component B and A is positively regulated by B. dos 2017-05-24T09:31:17Z By convention GO molecular functions are classified by their effector function and internal regulatory functions are treated as components. So, for example calmodulin has a protein binding activity that has positive regulatory component activity calcium binding activity. Receptor tyrosine kinase activity is a tyrosine kinase activity that has positive regulatory component 'ligand binding'. has positive regulatory component activity dos 2017-05-24T09:36:08Z A has necessary component activity B if A and B are GO molecular functions (GO_0003674), A has_component B and B is necessary for A. For example, ATPase coupled transporter activity has necessary component ATPase activity; transcript factor activity has necessary component DNA binding activity. has necessary component activity dos 2017-05-24T09:44:33Z A 'has component activity' B if A is A and B are molecular functions (GO_0003674) and A has_component B. has component activity w 'has process component' p if p and w are processes, w 'has part' p and w is such that it can be directly disassembled into into n parts p, p2, p3, ..., pn, where these parts are of similar type. dos 2017-05-24T09:49:21Z has component process dos 2017-09-17T13:52:24Z Process(P2) is directly regulated by process(P1) iff: P1 regulates P2 via direct physical interaction between an agent executing P1 (or some part of P1) and an agent executing P2 (or some part of P2). For example, if protein A has protein binding activity(P1) that targets protein B and this binding regulates the kinase activity (P2) of protein B then P1 directly regulates P2. directly regulated by Process(P2) is directly negatively regulated by process(P1) iff: P1 negatively regulates P2 via direct physical interaction between an agent executing P1 (or some part of P1) and an agent executing P2 (or some part of P2). For example, if protein A has protein binding activity(P1) that targets protein B and this binding negatively regulates the kinase activity (P2) of protein B then P2 directly negatively regulated by P1. dos 2017-09-17T13:52:38Z directly negatively regulated by Process(P2) is directly postively regulated by process(P1) iff: P1 positively regulates P2 via direct physical interaction between an agent executing P1 (or some part of P1) and an agent executing P2 (or some part of P2). For example, if protein A has protein binding activity(P1) that targets protein B and this binding positively regulates the kinase activity (P2) of protein B then P2 is directly postively regulated by P1. dos 2017-09-17T13:52:47Z directly positively regulated by David Osumi-Sutherland X ends_after Y iff: end(Y) before_or_simultaneous_with end(X) ends after David Osumi-Sutherland starts_at_end_of X immediately_preceded_by Y iff: end(X) simultaneous_with start(Y) immediately preceded by David Osumi-Sutherland ends_at_start_of meets X immediately_precedes_Y iff: end(X) simultaneous_with start(Y) immediately precedes x overlaps y if and only if there exists some z such that x has part z and z part of y http://purl.obolibrary.org/obo/BFO_0000051 some (http://purl.obolibrary.org/obo/BFO_0000050 some ?Y) overlaps lactation SubClassOf 'only in taxon' some 'Mammalia' x only in taxon y if and only if x is in taxon y, and there is no other organism z such that y!=z a and x is in taxon z. The original intent was to treat this as a macro that expands to 'in taxon' only ?Y - however, this is not necessary if we instead have supplemental axioms that state that each pair of sibling tax have a disjointness axiom using the 'in taxon' property - e.g. 'in taxon' some Eukaryota DisjointWith 'in taxon' some Eubacteria Chris Mungall only in taxon A is spatially_disjoint_from B if and only if they have no parts in common There are two ways to encode this as a shortcut relation. The other possibility to use an annotation assertion between two classes, and expand this to a disjointness axiom. Chris Mungall Note that it would be possible to use the relation to label the relationship between a near infinite number of structures - between the rings of saturn and my left earlobe. The intent is that this is used for parsiomoniously for disambiguation purposes - for example, between siblings in a jointly exhaustive pairwise disjointness hierarchy BFO_0000051 exactly 0 (BFO_0000050 some ?Y) spatially disjoint from https://github.com/obophenotype/uberon/wiki/Part-disjointness-Design-Pattern w 'has component' p if w 'has part' p and w is such that it can be directly disassembled into into n parts p, p2, p3, ..., pn, where these parts are of similar type. The definition of 'has component' is still under discussion. The challenge is in providing a definition that does not imply transitivity. For use in recording has_part with a cardinality constraint, because OWL does not permit cardinality constraints to be used in combination with transitive object properties. In situations where you would want to say something like 'has part exactly 5 digit, you would instead use has_component exactly 5 digit. has component A relationship that holds between a biological entity and a phenotype. Here a phenotype is construed broadly as any kind of quality of an organism part, a collection of these qualities, or a change in quality or qualities (e.g. abnormally increased temperature). The subject of this relationship can be an organism (where the organism has the phenotype, i.e. the qualities inhere in parts of this organism), a genomic entity such as a gene or genotype (if modifications of the gene or the genotype causes the phenotype), or a condition such as a disease (such that if the condition inheres in an organism, then the organism has the phenotype). Chris Mungall has phenotype p regulates q iff p is causally upstream of q, the execution of p is not constant and varies according to specific conditions, and p influences the rate or magnitude of execution of q due to an effect either on some enabler of q or some enabler of a part of q. Chris Mungall David Hill Tanya Berardini GO Regulation precludes parthood; the regulatory process may not be within the regulated process. regulates (processual) false regulates p negatively regulates q iff p regulates q, and p decreases the rate or magnitude of execution of q. Chris Mungall negatively regulates (process to process) negatively regulates p positively regulates q iff p regulates q, and p increases the rate or magnitude of execution of q. Chris Mungall positively regulates (process to process) positively regulates mechanosensory neuron capable of detection of mechanical stimulus involved in sensory perception (GO:0050974) osteoclast SubClassOf 'capable of' some 'bone resorption' A relation between a material entity (such as a cell) and a process, in which the material entity has the ability to carry out the process. Chris Mungall has function realized in For compatibility with BFO, this relation has a shortcut definition in which the expression "capable of some P" expands to "bearer_of (some realized_by only P)". capable of c stands in this relationship to p if and only if there exists some p' such that c is capable_of p', and p' is part_of p. Chris Mungall has function in capable of part of x surrounded_by y if and only if (1) x is adjacent to y and for every region r that is adjacent to x, r overlaps y (2) the shared boundary between x and y occupies the majority of the outermost boundary of x Chris Mungall surrounded by surrounded by A caterpillar walking on the surface of a leaf is adjacent_to the leaf, if one of the caterpillar appendages is touching the leaf. In contrast, a butterfly flying close to a flower is not considered adjacent, unless there are any touching parts. The epidermis layer of a vertebrate is adjacent to the dermis. The plasma membrane of a cell is adjacent to the cytoplasm, and also to the cell lumen which the cytoplasm occupies. The skin of the forelimb is adjacent to the skin of the torso if these are considered anatomical subdivisions with a defined border. Otherwise a relation such as continuous_with would be used. x adjacent to y if and only if x and y share a boundary. This relation acts as a join point with BSPO Chris Mungall adjacent to move to BFO? Chris Mungall Allen Do not use this relation directly. It is ended as a grouping for relations between occurrents involving the relative timing of their starts and ends. https://docs.google.com/document/d/1kBv1ep_9g3sTR-SD3jqzFqhuwo9TPNF-l-9fUDbO6rM/edit?pli=1 A relation that holds between two occurrents. This is a grouping relation that collects together all the Allen relations. temporal relation temporally related to p has input c iff: p is a process, c is a material entity, c is a participant in p, c is present at the start of p, and the state of c is modified during p. Chris Mungall consumes has input p has output c iff c is a participant in p, c is present at the end of p, and c is not present in the same state at the beginning of p. Chris Mungall produces has output A broad relationship between an exposure event or process and any entity (e.g., an organism, organism population, or an organism part) that interacts with an exposure stimulus during the exposure event. ExO:0000001 has exposure receptor A broad relationship between an exposure event or process and any agent, stimulus, activity, or event that causes stress or tension on an organism and interacts with an exposure receptor during an exposure event. ExO:0000000 has exposure stressor A broad relationship between an exposure event or process and a process by which the exposure stressor comes into contact with the exposure receptor ExO:0000055 has exposure route A broad relationship between an exposure event or process and the course takes from the source to the target. http://purl.obolibrary.org/obo/ExO_0000004 has exposure transport path Any relationship between an exposure event or process and any other entity. Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving exposure events or processes. related via exposure to A faulty traffic light (material entity) whose malfunctioning (a process) is causally upstream of a traffic collision (a process): the traffic light acts upstream of the collision. c acts upstream of p if and only if c enables some f that is involved in p' and p' occurs chronologically before p, is not part of p, and affects the execution of p. c is a material entity and f, p, p' are processes. acts upstream of A gene product that has some activity, where that activity may be a part of a pathway or upstream of the pathway. c acts upstream of or within p if c is enables f, and f is causally upstream of or within p. c is a material entity and p is an process. affects acts upstream of or within Inverse of 'expressed in' Chris Mungall expresses Inverse of 'is substance that treats' cjm is treated by substance p is causally upstream of, positive effect q iff p is casually upstream of q, and the execution of p is required for the execution of q. cjm holds between x and y if and only if x is causally upstream of y and the progression of x increases the frequency, rate or extent of y causally upstream of, positive effect p is causally upstream of, negative effect q iff p is casually upstream of q, and the execution of p decreases the execution of q. cjm causally upstream of, negative effect A relationship between an exposure event or process and any agent, stimulus, activity, or event that causally effects an organism and interacts with an exposure receptor during an exposure event. Austin Meier Chris Mungall Marie Angelique Laporte cjm 2017-06-05T17:35:04Z has exposure stimulus q characteristic of part of w if and only if there exists some p such that q inheres in p and p part of w. Because part_of is transitive, inheres in is a sub-relation of characteristic of part of inheres in part of characteristic of part of A mereological relationship or a topological relationship Chris Mungall Do not use this relation directly. It is ended as a grouping for a diverse set of relations, all involving parthood or connectivity relationships mereotopologically related to ATP citrate lyase (ACL) in Arabidopsis: it is a heterooctamer, composed of two types of subunits, ACLA and ACLB in a A(4)B(4) stoichiometry. Neither of the subunits expressed alone give ACL activity, but co-expression results in ACL activity. Both subunits contribute_to the ATP citrate lyase activity. Subunits of nuclear RNA polymerases: none of the individual subunits have RNA polymerase activity, yet all of these subunits contribute_to DNA-dependent RNA polymerase activity. eIF2: has three subunits (alpha, beta, gamma); one binds GTP; one binds RNA; the whole complex binds the ribosome (all three subunits are required for ribosome binding). So one subunit is annotated to GTP binding and one to RNA binding without qualifiers, and all three stand in the contributes_to relationship to "ribosome binding". And all three are part_of an eIF2 complex We would like to say if and only if exists c', p' c part_of c' and c' capable_of p and c capable_of p' and p' part_of p then c contributes_to p However, this is not possible in OWL. We instead make this relation a sub-relation of the two chains, which gives us the inference in the one direction. Chris Mungall In the context of the Gene Ontology, contributes_to may be used only with classes from the molecular function ontology. contributes to a particular instances of akt-2 enables some instance of protein kinase activity c enables p iff c is capable of p and c acts to execute p. Chris Mungall catalyzes executes has is catalyzing is executing This relation differs from the parent relation 'capable of' in that the parent is weaker and only expresses a capability that may not be actually realized, whereas this relation is always realized. enables A grouping relationship for any relationship directly involving a function, or that holds because of a function of one of the related entities. Chris Mungall This is a grouping relation that collects relations used for the purpose of connecting structure and function functionally related to this relation holds between c and p when c is part of some c', and c' is capable of p. Chris Mungall false part of structure that is capable of c involved_in p if and only if c enables some process p', and p' is part of p Chris Mungall actively involved in enables part of involved in inverse of regulates Chris Mungall regulated by (processual) regulated by inverse of negatively regulates Chris Mungall negatively regulated by inverse of positively regulates Chris Mungall positively regulated by has member is a mereological relation between a collection and an item. has member inverse of upstream of Chris Mungall causally downstream of Chris Mungall immediately causally downstream of p indirectly positively regulates q iff p is indirectly causally upstream of q and p positively regulates q. Chris Mungall indirectly activates indirectly positively regulates p indirectly negatively regulates q iff p is indirectly causally upstream of q and p negatively regulates q. Chris Mungall indirectly inhibits indirectly negatively regulates relation that links two events, processes, states, or objects such that one event, process, state, or object (a cause) contributes to the production of another event, process, state, or object (an effect) where the cause is partly or wholly responsible for the effect, and the effect is partly or wholly dependent on the cause. This branch of the ontology deals with causal relations between entities. It is divided into two branches: causal relations between occurrents/processes, and causal relations between material entities. We take an 'activity flow-centric approach', with the former as primary, and define causal relations between material entities in terms of causal relations between occurrents. To define causal relations in an activity-flow type network, we make use of 3 primitives: * Temporal: how do the intervals of the two occurrents relate? * Is the causal relation regulatory? * Is the influence positive or negative? The first of these can be formalized in terms of the Allen Interval Algebra. Informally, the 3 bins we care about are 'direct', 'indirect' or overlapping. Note that all causal relations should be classified under a RO temporal relation (see the branch under 'temporally related to'). Note that all causal relations are temporal, but not all temporal relations are causal. Two occurrents can be related in time without being causally connected. We take causal influence to be primitive, elucidated as being such that has the upstream changed, some qualities of the donwstream would necessarily be modified. For the second, we consider a relationship to be regulatory if the system in which the activities occur is capable of altering the relationship to achieve some objective. This could include changing the rate of production of a molecule. For the third, we consider the effect of the upstream process on the output(s) of the downstream process. If the level of output is increased, or the rate of production of the output is increased, then the direction is increased. Direction can be positive, negative or neutral or capable of either direction. Two positives in succession yield a positive, two negatives in succession yield a positive, otherwise the default assumption is that the net effect is canceled and the influence is neutral. Each of these 3 primitives can be composed to yield a cross-product of different relation types. Chris Mungall Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving cause and effect. causally related to p is causally upstream of q iff p is causally related to q, the end of p precedes the end of q, and p is not an occurrent part of q. Chris Mungall causally upstream of p is immediately causally upstream of q iff p is causally upstream of q, and the end of p is coincident with the beginning of q. Chris Mungall immediately causally upstream of p provides input for q iff p is immediately causally upstream of q, and there exists some c such that p has_output c and q has_input c. This is currently called 'directly provides input for' to be consistent with our terminology where we use 'direct' whenever two occurrents succeed one another directly. We may relabel this simply 'provides input for', as directness is implicit Chris Mungall directly provides input for directly provides input for (process to process) provides input for transitive form of directly_provides_input_for Chris Mungall This is a grouping relation that should probably not be used in annotation. Consider instead the child relation 'provides input for'. transitively provides input for (process to process) transitively provides input for p is 'causally upstream or within' q iff p is causally related to q, and the end of p precedes, or is coincident with, the end of q. We would like to make this disjoint with 'preceded by', but this is prohibited in OWL2 Chris Mungall influences (processual) affects causally upstream of or within inverse of causally upstream of or within Chris Mungall causally downstream of or within c involved in regulation of p if c is involved in some p' and p' regulates some p Chris Mungall involved in regulation of c involved in regulation of p if c is involved in some p' and p' positively regulates some p Chris Mungall involved in positive regulation of c involved in regulation of p if c is involved in some p' and p' negatively regulates some p Chris Mungall involved in negative regulation of c involved in or regulates p if and only if either (i) c is involved in p or (ii) c is involved in regulation of p OWL does not allow defining object properties via a Union Chris Mungall involved in or reguates involved in or involved in regulation of A relationship that holds between two entities in which the processes executed by the two entities are causally connected. This relation and all sub-relations can be applied to either (1) pairs of entities that are interacting at any moment of time (2) populations or species of entity whose members have the disposition to interact (3) classes whose members have the disposition to interact. Considering relabeling as 'pairwise interacts with' Chris Mungall Note that this relationship type, and sub-relationship types may be redundant with process terms from other ontologies. For example, the symbiotic relationship hierarchy parallels GO. The relations are provided as a convenient shortcut. Consider using the more expressive processual form to capture your data. In the future, these relations will be linked to their cognate processes through rules. in pairwise interaction with interacts with http://purl.obolibrary.org/obo/ro/docs/interaction-relations/ http://purl.obolibrary.org/obo/MI_0914 An interaction relationship in which the two partners are molecular entities that directly physically interact with each other for example via a stable binding interaction or a brief interaction during which one modifies the other. Chris Mungall binds molecularly binds with molecularly interacts with http://purl.obolibrary.org/obo/MI_0915 The entity A, immediately upstream of the entity B, has an activity that regulates an activity performed by B. For example, A and B may be gene products and binding of B by A regulates the kinase activity of B. A and B can be physically interacting but not necessarily. Immediately upstream means there are no intermediate entity between A and B. Chris Mungall Vasundra Touré molecularly controls directly regulates activity of The entity A, immediately upstream of the entity B, has an activity that negatively regulates an activity performed by B. For example, A and B may be gene products and binding of B by A negatively regulates the kinase activity of B. Chris Mungall Vasundra Touré directly inhibits molecularly decreases activity of directly negatively regulates activity of The entity A, immediately upstream of the entity B, has an activity that positively regulates an activity performed by B. For example, A and B may be gene products and binding of B by A positively regulates the kinase activity of B. Chris Mungall Vasundra Touré directly activates molecularly increases activity of directly positively regulates activity of 'otolith organ' SubClassOf 'composed primarily of' some 'calcium carbonate' x composed_primarily_of y if and only if more than half of the mass of x is made from y or units of the same type as y. Chris Mungall composed primarily of existence starts during or after existence ends during or before A relationship between a material entity and a process where the material entity has some causal role that influences the process causal agent in process p is causally related to q if and only if p or any part of p and q or any part of q are linked by a chain of events where each event pair is one where the execution of p influences the execution of q. p may be upstream, downstream, part of, or a container of q. Chris Mungall Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving cause and effect. causal relation between processes depends on The intent is that the process branch of the causal property hierarchy is primary (causal relations hold between occurrents/processes), and that the material branch is defined in terms of the process branch Chris Mungall Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving cause and effect. causal relation between entities A coral reef environment is determined by a particular coral reef s determined by f if and only if s is a type of system, and f is a material entity that is part of s, such that f exerts a strong causal influence on the functioning of s, and the removal of f would cause the collapse of s. The label for this relation is probably too general for its restricted use, where the domain is a system. It may be relabeled in future Chris Mungall determined by (system to material entity) Chris Mungall Pier Buttigieg determined by inverse of determined by Chris Mungall determines (material entity to system) determines s 'determined by part of' w if and only if there exists some f such that (1) s 'determined by' f and (2) f part_of w, or f=w. Chris Mungall determined by part of Chris Mungall causally influenced by (entity-centric) causally influenced by The entity or characteristic A is causally upstream of the entity or characteristic B, A having an effect on B. An entity corresponds to any biological type of entity as long as a mass is measurable. A characteristic corresponds to a particular specificity of an entity (e.g., phenotype, shape, size). Chris Mungall Vasundra Touré causally influences (entity-centric) causally influences p directly regulates q iff p is immediately causally upstream of q and p regulates q. Chris Mungall directly regulates (processual) directly regulates gland SubClassOf 'has part structure that is capable of' some 'secretion by cell' s 'has part structure that is capable of' p if and only if there exists some part x such that s 'has part' x and x 'capable of' p Chris Mungall has part structure that is capable of A relationship that holds between a material entity and a process in which causality is involved, with either the material entity or some part of the material entity exerting some influence over the process, or the process influencing some aspect of the material entity. Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving cause and effect. Chris Mungall causal relation between material entity and a process pyrethroid -> growth Holds between c and p if and only if c is capable of some activity a, and a regulates p. capable of regulating Holds between c and p if and only if c is capable of some activity a, and a negatively regulates p. capable of negatively regulating renin -> arteriolar smooth muscle contraction Holds between c and p if and only if c is capable of some activity a, and a positively regulates p. capable of positively regulating pazopanib -> pathological angiogenesis Holds between a material entity c and a pathological process p if and only if c is capable of some activity a, where a inhibits p. treats The entity c may be a molecular entity with a drug role, or it could be some other entity used in a therapeutic context, such as a hyperbaric chamber. capable of inhibiting or preventing pathological process benzene -> cancer [CHEBI] Holds between a material entity c and a pathological process p if and only if c is capable of some activity a, where a negatively regulates p. causes disease capable of upregulating or causing pathological process c is a substance that treats d if c is a material entity (such as a small molecule or compound) and d is a pathological process, phenotype or disease, and c is capable of some activity that negative regulates or decreases the magnitude of d. treats is substance that treats Inverse of 'causal agent in process' process has causal agent A relationship that holds between two entities, where the relationship holds based on the presence or absence of statistical dependence relationship. The entities may be statistical variables, or they may be other kinds of entities such as diseases, chemical entities or processes. Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving cause and effect. obsolete related via dependence to p directly positively regulates q iff p is immediately causally upstream of q, and p positively regulates q. directly positively regulates (process to process) directly positively regulates p directly negatively regulates q iff p is immediately causally upstream of q, and p negatively regulates q. directly negatively regulates (process to process) directly negatively regulates Holds between entity A (a transcription factor) and a nucleic acid B if and only if A down-regulates the expression of B. The nucleic acid can be a gene or an mRNA. Vasundra Touré represses expression of Holds between entity A (a transcription factor) and nucleic acid B if and only if A up-regulates the expression of B. The nucleic acid can be a gene or mRNA. Vasundra Touré increases expression of The genetic variant 'NM_007294.3(BRCA1):c.110C>A (p.Thr37Lys)' casues or contributes to the disease 'familial breast-ovarian cancer'. An environment of exposure to arsenic causes or contributes to the phenotype of patchy skin hyperpigmentation, and the disease 'skin cancer'. A relationship between an entity (e.g. a genotype, genetic variation, chemical, or environmental exposure) and a condition (a phenotype or disease), where the entity has some causal or contributing role that influences the condition. Note that relationships of phenotypes to organisms/strains that bear them, or diseases they are manifest in, should continue to use RO:0002200 ! 'has phenotype' and RO:0002201 ! 'phenotype of'. Genetic variations can span any level of granularity from a full genome or genotype to an individual gene or sequence alteration. These variations can be represented at the physical level (DNA/RNA macromolecules or their parts, as in the ChEBI ontology and Molecular Sequence Ontology) or at the abstract level (generically dependent continuant sequence features that are carried by these macromolecules, as in the Sequence Ontology and Genotype Ontology). The causal relations in this hierarchy can be used in linking either physical or abstract genetic variations to phenotypes or diseases they cause or contribute to. Environmental exposures include those imposed by natural environments, experimentally applied conditions, or clinical interventions. causes or contributes to condition A relationship between an entity (e.g. a genotype, genetic variation, chemical, or environmental exposure) and a condition (a phenotype or disease), where the entity has some causal role for the condition. causes condition A relationship between an entity (e.g. a genotype, genetic variation, chemical, or environmental exposure) and a condition (a phenotype or disease), where the entity has some contributing role that influences the condition. contributes to condition A relationship between an entity (e.g. a genotype, genetic variation, chemical, or environmental exposure) and a condition (a phenotype or disease), where the entity influences the severity with which a condition manifests in an individual. contributes to expressivity of condition contributes to severity of condition A relationship between an entity (e.g. a genotype, genetic variation, chemical, or environmental exposure) and a condition (a phenotype or disease), where the entity influences the frequency of the condition in a population. contributes to penetrance of condition contributes to frequency of condition A relationship between an entity (e.g. a genotype, genetic variation, chemical, or environmental exposure) and a condition (a phenotype or disease), where the presence of the entity reduces or eliminates some or all aspects of the condition. is preventative for condition Genetic variations can span any level of granularity from a full genome or genotype to an individual gene or sequence alteration. These variations can be represented at the physical level (DNA/RNA macromolecules or their parts, as in the ChEBI ontology and Molecular Sequence Ontology) or at the abstract level (generically dependent continuant sequence features that are carried by these macromolecules, as in the Sequence Ontology and Genotype Ontology). The causal relations in this hierarchy can be used in linking either physical or abstract genetic variations to phenotypes or diseases they cause or contribute to. Environmental exposures include those imposed by natural environments, experimentally applied conditions, or clinical interventions. ameliorates condition A relationship between an entity (e.g. a chemical, environmental exposure, or some form of genetic variation) and a condition (a phenotype or disease), where the presence of the entity worsens some or all aspects of the condition. exacerbates condition A relationship between a condition (a phenotype or disease) and an entity (e.g. a chemical, environmental exposure, or some form of genetic variation) where some or all aspects of the condition are reduced or eliminated by the presence of the entity. condition ameliorated by A relationship between a condition (a phenotype or disease) and an entity (e.g. a chemical, environmental exposure, or some form of genetic variation) where some or all aspects of the condition are worsened by the presence of the entity. condition exacerbated by Do not use this relation directly. It is intended as a grouping for a more specific relations cjm 2017-11-05T02:38:20Z condition has genetic basis in cjm 2017-11-05T02:45:20Z has material basis in gain of function germline mutation in cjm 2017-11-05T02:45:37Z has material basis in loss of function germline mutation in cjm 2017-11-05T02:45:54Z has material basis in germline mutation in cjm 2017-11-05T02:46:07Z has material basis in somatic mutation in cjm 2017-11-05T02:46:26Z has major susceptibility factor cjm 2017-11-05T02:46:57Z has partial material basis in germline mutation in Do not use this relation directly. It is intended as a grouping for a more specific relations cjm 2017-11-05T02:53:08Z is genetic basis for condition Relates a gene to condition, such that a mutation in this gene in a germ cell provides a new function of the corresponding product and that is sufficient to produce the condition and that can be passed on to offspring[modified from orphanet]. cjm 2017-11-05T02:55:51Z is causal gain of function germline mutation of in Relates a gene to condition, such that a mutation in this gene in a germ cell impairs the function of the corresponding product and that is sufficient to produce the condition and that can be passed on to offspring[modified from orphanet]. cjm 2017-11-05T02:56:06Z is causal loss of function germline mutation of in Relates a gene to condition, such that a mutation in this gene is sufficient to produce the condition and that can be passed on to offspring[modified from orphanet]. cjm 2017-11-05T02:56:40Z is causal germline mutation in Relates a gene to condition, such that a mutation in this gene is sufficient to produce the condition but that cannot be passed on to offspring[modified from orphanet]. cjm 2017-11-05T02:57:07Z is causal somatic mutation in Relates a gene to condition, such that a mutation in this gene predisposes to the development of a condition and that is necessary but not sufficient to develop the condition[modified from orphanet]. cjm 2017-11-05T02:57:43Z is causal susceptibility factor for Relates a gene to condition, such that a mutation in this gene partially contributes to the presentation of this condition[modified from orphanet]. cjm 2017-11-05T02:58:43Z is causal germline mutation partially giving rise to cjm 2017-11-05T03:20:01Z realizable has basis in cjm 2017-11-05T03:20:29Z is basis for realizable cjm 2017-11-05T03:26:47Z disease has basis in A relation that holds between the disease and a material entity where the physical basis of the disease is a disorder of that material entity that affects its function. disease has basis in dysfunction of (disease to anatomical structure) cjm 2017-11-05T03:29:32Z disease has basis in dysfunction of A relation that holds between the disease and a process where the physical basis of the disease disrupts execution of a key biological process. disease has basis in disruption of (disease to process) cjm 2017-11-05T03:37:52Z disease has basis in disruption of A relation that holds between the disease and a feature (a phenotype or other disease) where the physical basis of the disease is the feature. cjm 2017-11-05T03:46:07Z disease has basis in feature Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all of which have a disease as the subject. cjm 2017-11-05T03:50:54Z causal relationship with disease as subject A relationship between a disease and a process where the disease process disrupts the execution of the process. disease causes disruption of (disease to process) cjm 2017-11-05T03:51:09Z disease causes disruption of disease causes dysfunction of (disease to anatomical entity) cjm 2017-11-05T03:58:20Z disease causes dysfunction of A relationship between a realizable entity R (e.g. function or disposition) and a material entity M where R is realized in response to a process that has an input stimulus of M. cjm 2017-12-26T19:45:49Z realized in response to stimulus A relationship between a disease and an anatomical structure where the material basis of the disease is some pathological change in the structure. Anatomical structure includes cellular and sub-cellular entities, such as chromosome and organelles. cjm 2017-12-26T19:58:44Z disease arises from alteration in structure cjm 2018-01-26T23:49:30Z acts upstream of or within, positive effect cjm 2018-01-26T23:49:51Z acts upstream of or within, negative effect c 'acts upstream of, positive effect' p if c is enables f, and f is causally upstream of p, and the direction of f is positive cjm 2018-01-26T23:53:14Z acts upstream of, positive effect c 'acts upstream of, negative effect' p if c is enables f, and f is causally upstream of p, and the direction of f is negative cjm 2018-01-26T23:53:22Z acts upstream of, negative effect cjm 2018-03-13T23:55:05Z causally upstream of or within, negative effect cjm 2018-03-13T23:55:19Z causally upstream of or within, positive effect A drought sensitivity trait that inheres in a whole plant is realized in a systemic response process in response to exposure to drought conditions. An inflammatory disease that is realized in response to an inflammatory process occurring in the gut (which is itself the realization of a process realized in response to harmful stimuli in the mucosal lining of th gut) Environmental polymorphism in butterflies: These butterflies have a 'responsivity to day length trait' that is realized in response to the duration of the day, and is realized in developmental processes that lead to increased or decreased pigmentation in the adult morph. r 'realized in response to' s iff, r is a realizable (e.g. a plant trait such as responsivity to drought), s is an environmental stimulus (a process), and s directly causes the realization of r. Austin Meier Chris Mungall David Osumi-Sutherland Marie Angelique Laporte triggered by process realized in response to https://docs.google.com/document/d/1KWhZxVBhIPkV6_daHta0h6UyHbjY2eIrnON1WIRGgdY/edit The entity A has an activity that regulates an activity of the entity B. For example, A and B are gene products where the catalytic activity of A regulates the kinase activity of B. Vasundra Touré regulates activity of The entity A has an activity that regulates the quantity or abundance or concentration of the entity B. Vasundra Touré regulates quantity of The entity A is not immediately upstream of the entity B but A has an activity that regulates an activity performed by B. Vasundra Touré indirectly regulates activity of The entity A has an activity that down-regulates by repression the quantity of B. The down-regulation is due to A having an effect on an intermediate entity (typically a DNA or mRNA element) which can produce B. For example, protein A (transcription factor) indirectly decreases by repression the quantity of protein B (gene product) if and only if A negatively regulates the process of transcription or translation of a nucleic acid element that produces B. Vasundra Touré decreases by repression quantity of The entity A has an activity that up-regulates by expression the quantity of B. The up-regulation is due to A having an effect on an intermediate entity (typically a DNA or mRNA element) which can produce B. For example, protein A (transcription factor) indirectly increases by expression the quantity of protein B (gene product) if and only if A positively regulates the process of transcription or translation of a nucleic acid element that produces B. Vasundra Touré increases by expression quantity of The entity A has an activity that directly positively regulates the quantity of B. Vasundra Touré directly positively regulates quantity of The entity A has an activity that directly negatively regulates the quantity of B. Vasundra Touré directly negatively regulates quantity of The entity A is not immediately upstream of the entity B and has an activity that up-regulates an activity performed by B. Vasundra Touré indirectly activates indirectly positively regulates activity of AKT1 destabilizes quantity of FOXO (interaction from Signor database: SIGNOR-252844) An entity A directly interacts with B and A has an activity that decreases the amount of an entity B by degradating it. Vasundra Touré destabilizes quantity of AKT1 stabilizes quantity of XIAP (interaction from Signor database: SIGNOR-119488) An entity A physically interacts with B and A has an activity that increases the amount of an entity B by stabilizing it. Vasundra Touré stabilizes quantity of The entity A is not immediately upstream of the entity B and has an activity that down-regulates an activity performed by B. Vasundra Touré indirectly inhibits indirectly negatively regulates activity of The entity A, immediately upstream of B, has an activity that directly regulates the quantity of B. Vasundra Touré directly regulates quantity of The entity A is not immediately upstream of the entity B, but A has an activity that regulates the quantity or abundance or concentration of B. Vasundra Touré indirectly regulates quantity of The entity A does not physically interact with the entity B, and A has an activity that down-regulates the quantity or abundance or concentration of B. Vasundra Touré indirectly negatively regulates quantity of The entity A does not physically interact with the entity B, and A has an activity that up-regulates the quantity or abundance or concentration of B. Vasundra Touré indirectly positively regulates quantity of a relation between a continuant and a process, in which the continuant is a small molecule that regulates the process pg 2020-06-24T13:15:17Z is small molecule regulator of a relation between a continuant and a process, in which the continuant is a small molecule that activates the process pg 2020-06-24T13:15:26Z is small molecule activator of a relation between a continuant and a process, in which the continuant is a small molecule that inhibits the process pg 2020-06-24T13:15:35Z is small molecule inhibitor of p is constitutively upstream of q iff p is causally upstream of q, p is required for execution of q or a part of q, and the execution of p is approximately constant. pg 2022-09-26T06:01:01Z constitutively upstream of p removes input for q iff p is causally upstream of q, there exists some c such that p has_input c and q has_input c, p reduces the levels of c, and c is rate limiting for execution of q. pg 2022-09-26T06:06:20Z removes input for p is indirectly causally upstream of q iff p is causally upstream of q and there exists some process r such that p is causally upstream of r and r is causally upstream of q. pg 2022-09-26T06:07:17Z indirectly causally upstream of p indirectly regulates q iff p is indirectly causally upstream of q and p regulates q. pg 2022-09-26T06:08:01Z indirectly regulates A relationship between a disease and an infectious agent where the material basis of the disease is an infection with some infectious agent. disease has infectious agent Do not use this relation directly. It is intended as a grouping for a set of relations regarding presentation of phenotypes and disease. 2021-11-05T17:30:14Z has phenotype or disease https://github.com/oborel/obo-relations/issues/478 X has exposure medium Y if X is an exposure event (process), Y is a material entity, and the stimulus for X is transmitted or carried in Y. ExO:0000083 2021-12-14T20:41:45Z has exposure medium mibolerone (CHEBI:34849) is agonist of androgen receptor (PR:P10275) a relation between a ligand (material entity) and a receptor (material entity) that implies the binding of the ligand to the receptor activates some activity of the receptor is agonist of pimavanserin (CHEBI:133017) is inverse agonist of HTR2A (PR:P28223) a relation between a ligand (material entity) and a receptor (material entity) that implies the binding of the ligand to the receptor inhibits some activity of the receptor to below basal level is inverse agonist of tretinoin (CHEBI:15367) is antagonist of Nuclear receptor ROR-beta (PR:Q92753) a relation between a ligand (material entity) and a receptor (material entity) that implies the binding of the ligand to the receptor reduces some activity of the receptor to basal level is antagonist of A relationship that holds between a process and a characteristic in which process (P) regulates characteristic (C) iff: P results in the existence of C OR affects the intensity or magnitude of C. regulates characteristic A relationship that holds between a process and a characteristic in which process (P) positively regulates characteristic (C) iff: P results in an increase in the intensity or magnitude of C. positively regulates characteristic A relationship that holds between a process and a characteristic in which process (P) negatively regulates characteristic (C) iff: P results in a decrease in the intensity or magnitude of C. negatively regulates characteristic Relates a gene to condition, such that a variation in this gene predisposes to the development of a condition. confers susceptibility to condition This relation groups relations between diseases and any other kind of entity. Do not use this relation directly. It is intended as a grouping for a diverse set of relations, in which the subject or object is a disease. cjm 2018-09-26T00:00:32Z disease relationship An object property that defines a relation between a vaccine and its component Asiyah Yu Lin Oliver He has vaccine component An object property that specifies a vaccine antigen This relation only works for those vaccine antigen that is physically part of a vaccine preparation. It does not include those antigens that are not part of vaccine. For example, a protein antigen expressed in a DNA vaccine is not a part of vaccine pe ser. In this case, the vaccine expresses the protein, but the gene is part of the vaccine, not the protein. For the case, we can use the relation 'DNA vaccine expresses protein antigen' under the relation 'expresses'. Asiyah Yu Lin Oliver He has vaccine antigen A type of 'has vaccine component' relation that is specifically for vaccine vector component Asiyah Yu Lin Oliver He has vaccine vector An object property that specifies a relation between a vaccine and a vaccinate route vaccinated in route A shortcut relation that equals to: 'processed material' and (is_specified_output_of some 'vaccine preparation') and ('has function' some ('vaccine function' and ('is realized by' only ('vaccine immunization' and (realizes some ('vaccine host role' and (role_of some 'organism')))))))). The domain of this relation is a vaccine. The range of this relation is a organism. Asiyah Yu Lin Oliver He immunization for host vaccine immunization for host immunizes host A shortcut relation that equals to: processed material and (is_specified_output_of some vaccine preparation) and (has function some (vaccine function and (is realized by only (vaccine immunization and (realizes some ('immunization target role' and (role_of some 'pathogen')))))))) The domain of this relation is a vaccine. The range of this relation is a pathogen (a bacterium, a virus, a fungus, and a parasite) Ranges: organism and 'has role' some 'pathogen role' Oliver He immunization against pathogen immunizes against microbe vaccine immunization against pathogen https://github.com/vaccineontology/VO/issues/675 immunizes against pathogen A shortcut object property that represents a relation between a vaccine and a disease process where the vaccine immunizes a host against a disease process. immunizes against disease process An object property that represents a relation between a material entity and biological process Anthony Huffman Oliver He up-expressed as immune signature of chebi_ontology has_functional_parent false false has functional parent chebi_ontology has_parent_hydride false false has parent hydride chebi_ontology is_conjugate_acid_of true false is conjugate acid of chebi_ontology is_conjugate_base_of true false is conjugate base of chebi_ontology is_enantiomer_of true false is enantiomer of chebi_ontology is_substituent_group_from false false is substituent group from chebi_ontology is_tautomer_of true is tautomer of http://purl.org/obo/owl/relationship OBO_REL:0000007 relationship has_proper_part has_proper_part a administrates b if c owns b and some rights and obligations grounded in the owning relation regarding b are transferred from c to a. A definition of "tranfers" object property can be found in d-acts: http:purl.obolibrary.org/iao/d-acts.owl Ingredient Ingredient Strength Packaged Product VA Class VA Product Active Inactive has relative risk with no vaccination has relative risk post-vaccination has relative risk post-boost-vaccination A data property that represents a relation between an infectious agent (such as a viral strain) and a value that is the averge number of transmissions, i.e., the basic reproduction number (or called R0 value). Anthony Huffman, Bill Duncan, Oliver He has average R0 http://purl.obolibrary.org/obo/CIDO_0000589 has amino acid position A relation between a scalar measurement data item and a number that quantifies it. The range should probably not be restricted to "float". It makes sense to set it to "real". However we do not know how this change will affect SPARQL queries, so we have left the range as-is for now. http://purl.obolibrary.org/obo/obi.owl has measurement value has specified value A relation between a value specification and a number that quantifies it. A range of 'real' might be better than 'float'. For now we follow 'has measurement value' until we can consider technical issues with SPARQL queries and reasoning. PERSON: James A. Overton OBI has specified value Mental Disorders and Manifestations N0000000006 984721 C2916796 C190 Mental Disorders and Manifestations [Disease/Finding] Infectious Diseases N0000000007 1023583 189822004 190563008 191415002 40733004 C0009450 C192 Infectious Diseases [Disease/Finding] Elimination N0000000022 986944 C0221102 C222 Elimination [PK] Metabolism N0000000023 1023904 C0025519 C224 Metabolism [PK] Site of Metabolism N0000000024 988808 C1373176 C226 Site of Metabolism [PK] Route of Excretion N0000000041 987962 C1373186 C260 Route of Excretion [PK] Hepatic Excretion N0000000043 989209 C1373188 C264 Hepatic Excretion [PK] Small Ion Transport Pump Interactions N0000000066 986087 C1373107 C310 Small Ion Transport Pump Interactions [MoA] Active Transporter Interactions N0000000072 1031287 C1373104 C322 Active Transporter Interactions [MoA] Protease Inhibitors D011480 Protease Inhibitors N0000000076 992709 C2756997 C330 Protease Inhibitors [MoA] Immunologic Factors D007155 Immunologic Factors N0000000082 993127 C2757006 C342 Immunologic Factors [MoA] Receptor Interactions N0000000085 988560 C1372999 C348 Receptor Interactions [MoA] Adrenergic Antagonists D018674 Adrenergic Antagonists N0000000092 993129 C2757018 C362 Adrenergic Antagonists [MoA] Cholinergic Muscarinic Receptor Interactions N0000000097 986244 C1373009 C372 Cholinergic Muscarinic Receptor Interactions [MoA] Neurotransmitter Transporter Interactions N0000000105 985066 C1373006 C388 Neurotransmitter Transporter Interactions [MoA] Serotonin Uptake Inhibitors D017367 Serotonin Uptake Inhibitors N0000000109 992711 C2757053 C396 Serotonin Uptake Inhibitors [MoA] Cholinergic Muscarinic Antagonists N0000000125 984609 C1373102 C428 Cholinergic Muscarinic Antagonists [MoA] Lipoxygenase Inhibitors D016859 Lipoxygenase Inhibitors N0000000134 1031400 C2757064 C446 Lipoxygenase Inhibitors [MoA] Immunologic Adjuvants D000276 Adjuvants, Immunologic N0000000135 989878 Adjuvants, Immunologic C1383096 C448 Immunologic Adjuvants [MoA] Hormone Receptor Agonists N0000000149 985200 C1373095 C476 Hormone Receptor Agonists [MoA] Protein Synthesis Inhibitors D011500 Protein Synthesis Inhibitors N0000000150 993158 C2757051 C478 Protein Synthesis Inhibitors [MoA] G-Protein-linked Receptor Interactions N0000000152 984725 G-Protein-linked Receptor-Effector Interactions C2916797 C482 G-Protein-linked Receptor Interactions [MoA] Adrenergic Receptor Interactions N0000000153 987972 C1373072 C484 Adrenergic Receptor Interactions [MoA] Uncouplers N0000000155 986674 C1373071 C488 Uncouplers [MoA] Chloride Channel Interactions N0000000156 987326 C1373070 C490 Chloride Channel Interactions [MoA] Glucocorticoid Receptor Agonists N0000000159 989879 C1373068 C496 Glucocorticoid Receptor Agonists [MoA] Enzyme Interactions N0000000163 988200 C1373066 C504 Enzyme Interactions [MoA] Serotonin Transporter Interactions N0000000167 987204 C1373063 C512 Serotonin Transporter Interactions [MoA] Selective Estrogen Receptor Modulators D020845 Selective Estrogen Receptor Modulators N0000000168 993164 C2757056 C514 Selective Estrogen Receptor Modulators [MoA] Steroid Receptor Modulators N0000000172 987671 C1373061 C522 Steroid Receptor Modulators [MoA] Steroid Hormone Receptor Agonists N0000000182 990907 C1373054 C542 Steroid Hormone Receptor Agonists [MoA] Progestational Hormone Receptor Agonists N0000000185 986818 C1373052 C548 Progestational Hormone Receptor Agonists [MoA] Histamine H1 Receptor Antagonists D006634 Histamine H1 Antagonists N0000000190 992695 H1 Receptor Antagonists H1 Receptor Blockers Histamine H1 Antagonists Histamine H1 Blockers C2757048 C558 Histamine H1 Receptor Antagonists [MoA] Serotonin Receptor Interactions N0000000198 988082 C1373043 C574 Serotonin Receptor Interactions [MoA] Histamine Receptor Antagonists D006633 Histamine Antagonists N0000000207 989667 Histamine Antagonists C1383092 C592 Histamine Receptor Antagonists [MoA] Sex Hormone Receptor Agonists N0000000214 990080 C1373033 C606 Sex Hormone Receptor Agonists [MoA] Histamine Receptor Interactions N0000000216 989394 C1373031 C610 Histamine Receptor Interactions [MoA] Dopamine Antagonists D018492 Dopamine Antagonists N0000000230 1032050 C2757008 C638 Dopamine Antagonists [MoA] Norepinephrine Transporter Interactions N0000000234 988817 C2267223 C646 Norepinephrine Transporter Interactions [MoA] Transcription Factor Activity N0000000242 1028825 C1148759 C662 Transcription Factor Activity [MoA] HIV Protease Inhibitors D017320 HIV Protease Inhibitors N0000000246 993149 Human Immunodeficiency Virus Protease Inhibitors C2756991 C670 HIV Protease Inhibitors [MoA] Biological Response Modifiers D015545 Biological Response Modifiers N0000000247 993132 C2757019 C672 Biological Response Modifiers [MoA] Immunologic and Biological Factors D007151 Immunologic and Biological Factors N0000000254 1032698 C0021048 C686 Immunologic and Biological Factors [MoA] Hormone Receptor Modulators N0000000255 989214 C1373075 C688 Hormone Receptor Modulators [MoA] Hormone Receptor Interactions N0000000257 986361 C1373074 C692 Hormone Receptor Interactions [MoA] Abnormalities, Drug-Induced M0000014 D000014 Congenital abnormalities caused by medicinal substances or drugs of abuse given to or taken by the mother, or to which she is inadvertently exposed during the manufacture of such substances. The concept excludes abnormalities resulting from exposure to non-medicinal chemicals in the environment. Abnormalities, Drug-Induced N0000000265 989962 Drug-Induced Abnormalities C0000771 C708 Abnormalities, Drug-Induced [Disease/Finding] Actinomycetales Infections M0000289 D000193 Infections with bacteria of the order ACTINOMYCETALES. Actinomycetales Infections N0000000299 1024017 Actinomycete Infections Infections, Actinomycetales Infections, Actinomycete C0001255 C776 Actinomycetales Infections [Disease/Finding] Adenocarcinoma M0000355 D000230 A malignant epithelial tumor with a glandular organization. Adenocarcinoma N0000000306 1023834 35917007 Adenoma, Malignant C0001418 C790 Adenocarcinoma [Disease/Finding] Adenoviridae Infections M0000404 D000257 Virus diseases caused by the ADENOVIRIDAE. Adenoviridae Infections N0000000314 1025703 25225006 Adenovirus Infections Infections, Adenoviridae Infections, Adenovirus C0001486 C806 Adenoviridae Infections [Disease/Finding] Adenovirus Infections, Human M0000405 D000258 Respiratory and conjunctival infections caused by 33 identified serotypes of human adenoviruses. Adenovirus Infections, Human N0000000315 1022278 Human Adenovirus Infections Infections, Human Adenovirus C0001487 C808 Adenovirus Infections, Human [Disease/Finding] Amino Acid Metabolism, Inborn Errors M0000918 D000592 Disorders affecting amino acid metabolism. The majority of these disorders are inherited and present in the neonatal period with metabolic disturbances (e.g., ACIDOSIS) and neurologic manifestations. They are present at birth, although they may not become symptomatic until later in life. Amino Acid Metabolism, Inborn Errors N0000000369 1022859 190680002 42930003 44779003 Amino Acid Metabolism Disorders, Inborn Amino Acid Metabolism, Inborn Error Amino Acidopathies, Congenital Amino Acidopathies, Inborn Congenital Amino Acidopathies Inborn Errors, Amino Acid Metabolism C0002514 C916 Amino Acid Metabolism, Inborn Errors [Disease/Finding] Aortic Stenosis, Subvalvular M0001552 D001020 A pathological constriction occurring in the region below the AORTIC VALVE. It is characterized by restricted outflow from the LEFT VENTRICLE into the AORTA. Aortic Stenosis, Subvalvular N0000000442 1025918 Aortic Subvalvular Stenosis Subvalvular Aortic Stenosis C0003500 C1062 Aortic Stenosis, Subvalvular [Disease/Finding] Aortic Valve Stenosis M0001557 D001024 A pathological constriction that can occur above (supravalvular stenosis), below (subvalvular stenosis), or at the AORTIC VALVE. It is characterized by restricted outflow from the LEFT VENTRICLE into the AORTA. Aortic Valve Stenosis N0000000445 1021926 60573004 Aortic Stenosis C0003507 C1068 Aortic Valve Stenosis [Disease/Finding] Arbovirus Infections M0001658 D001102 Infections caused by arthropod-borne viruses, general or unspecified. Arbovirus Infections N0000000462 1023709 40610006 C0003723 C1102 Arbovirus Infections [Disease/Finding] Bacterial Infections and Mycoses M0002125 D001423 Infections caused by bacteria and fungi, general, specified, or unspecified. Bacterial Infections and Mycoses N0000000523 986958 C0004615 C1224 Bacterial Infections and Mycoses [Disease/Finding] Basal Ganglia Diseases M0002198 D001480 Diseases of the BASAL GANGLIA including the PUTAMEN; GLOBUS PALLIDUS; claustrum; AMYGDALA; and CAUDATE NUCLEUS. DYSKINESIAS (most notably involuntary movements and alterations of the rate of movement) represent the primary clinical manifestations of these disorders. Common etiologies include CEREBROVASCULAR DISORDERS; NEURODEGENERATIVE DISEASES; and CRANIOCEREBRAL TRAUMA. Basal Ganglia Diseases N0000000536 1030459 70835005 Basal Ganglia Disorders C0004782 C1250 Basal Ganglia Diseases [Disease/Finding] Urinary Bladder Diseases M0002630 D001745 Pathological processes of the URINARY BLADDER. Urinary Bladder Diseases N0000000560 1022750 42643001 Bladder Diseases C0005686 C1298 Urinary Bladder Diseases [Disease/Finding] Blood Protein Disorders M0002708 D001796 Blood Protein Disorders N0000000578 1027678 C0005830 C1334 Blood Protein Disorders [Disease/Finding] Bone Marrow Diseases M0002788 D001855 Bone Marrow Diseases N0000000589 1023913 127035006 C0005956 C1356 Bone Marrow Diseases [Disease/Finding] Brain Diseases, Metabolic M0002875 D001928 Acquired or inborn metabolic diseases that produce brain dysfunction or damage. These include primary (i.e., disorders intrinsic to the brain) and secondary (i.e., extracranial) metabolic conditions that adversely affect cerebral function. Brain Diseases, Metabolic N0000000606 1024852 50122000 Brain Disorders, Metabolic Brain Syndrome, Metabolic Encephalopathies, Metabolic Metabolic Brain Diseases Metabolic Brain Syndrome Metabolic Brain Syndromes Metabolic Disorders, Brain Metabolic Encephalopathies C0006112 C1390 Brain Diseases, Metabolic [Disease/Finding] Breast Diseases M0002906 D001941 Pathological processes of the BREAST. Breast Diseases N0000000611 1025046 79604008 C0006145 C1400 Breast Diseases [Disease/Finding] Candidiasis M0003258 D002177 Infection with a fungus of the genus CANDIDA. It is usually a superficial infection of the moist areas of the body and is generally caused by CANDIDA ALBICANS. (Dorland, 27th ed) Candidiasis N0000000650 1022538 78048006 Moniliasis C0006840 C1478 Candidiasis [Disease/Finding] Carcinoma M0003424 D002277 A malignant neoplasm made up of epithelial cells tending to infiltrate the surrounding tissues and give rise to metastases. It is a histological type of neoplasm but is often wrongly used as a synonym for "cancer." (From Dorland, 27th ed) Carcinoma N0000000664 1024578 68453008 Epithelial Neoplasms, Malignant Epithelial Tumors, Malignant Epithelioma Malignant Epithelial Neoplasms Neoplasms, Malignant Epithelial C0007097 C1506 Carcinoma [Disease/Finding] Cell Transformation, Neoplastic M0003771 D002471 Cell changes manifested by escape from control mechanisms, increased growth potential, alterations in the cell surface, karyotypic abnormalities, morphological and biochemical deviations from the norm, and other attributes conferring the ability to invade, metastasize, and kill. Cell Transformation, Neoplastic N0000000705 990924 Neoplastic Cell Transformation Neoplastic Transformation, Cell Transformation, Neoplastic Cell C0007621 C1588 Cell Transformation, Neoplastic [Disease/Finding] Central Nervous System Diseases M0003805 D002493 Diseases of any component of the brain (including the cerebral hemispheres, diencephalon, brain stem, and cerebellum) or the spinal cord. Central Nervous System Diseases N0000000709 1023588 23853001 CNS Diseases Central Nervous System Disorders C0007682 C1596 Central Nervous System Diseases [Disease/Finding] Central Nervous System Infections M0003806 D002494 Pathogenic infections of the brain, spinal cord, and meninges. DNA VIRUS INFECTIONS; RNA VIRUS INFECTIONS; BACTERIAL INFECTIONS; MYCOPLASMA INFECTIONS; SPIROCHAETALES INFECTIONS; fungal infections; PROTOZOAN INFECTIONS; HELMINTHIASIS; and PRION DISEASES may involve the central nervous system as a primary or secondary process. Central Nervous System Infections N0000000710 1026115 128117002 Central Nervous System Infection Infections, Central Nervous System C0007684 C1598 Central Nervous System Infections [Disease/Finding] Cerebrovascular Disorders M0003914 D002561 A spectrum of pathological conditions of impaired blood flow in the brain. They can involve vessels (ARTERIES; or VEINS) in the CEREBRUM, the CEREBELLUM, and the BRAIN STEM. Major categories include INTRACRANIAL ARTERIOVENOUS MALFORMATIONS; BRAIN ISCHEMIA; CEREBRAL HEMORRHAGE; and others. Cerebrovascular Disorders N0000000730 1022010 62914000 Brain Vascular Disorders Intracranial Vascular Disorders Vascular Diseases, Intracranial C0007820 C1638 Cerebrovascular Disorders [Disease/Finding] Chlamydiaceae Infections M0004111 D002694 Infections with bacteria of the family CHLAMYDIACEAE. Chlamydiaceae Infections N0000000755 987383 C0008153 C1688 Chlamydiaceae Infections [Disease/Finding] Coccidiosis M0004678 D003048 Protozoan infection found in animals and man. It is caused by several different genera of COCCIDIA. Coccidiosis N0000000801 1023852 62005008 C0009187 C1780 Coccidiosis [Disease/Finding] Colonic Diseases, Functional M0004815 D003109 Chronic or recurrent colonic disorders without an identifiable structural or biochemical explanation. The widely recognized IRRITABLE BOWEL SYNDROME falls into this category. Colonic Diseases, Functional N0000000812 1026889 Functional Colonic Diseases C0009374 C1802 Colonic Diseases, Functional [Disease/Finding] Conjunctival Diseases M0005013 D003229 Conjunctival Diseases N0000000831 1024252 59698003 C0009759 C1840 Conjunctival Diseases [Disease/Finding] Conjunctivitis M0005015 D003231 Conjunctivitis N0000000833 1026151 193875009 9826008 C0009763 C1844 Conjunctivitis [Disease/Finding] Consciousness Disorders M0005031 D003244 Organic mental disorders in which there is impairment of the ability to maintain awareness of self and environment and to respond to environmental stimuli. Dysfunction of the cerebral hemispheres or brain stem RETICULAR FORMATION may result in this condition. Consciousness Disorders N0000000840 1031236 C0009792 C1858 Consciousness Disorders [Disease/Finding] Deglutition Disorders M0005756 D003680 Difficulty in SWALLOWING which may result from neuromuscular disorder or mechanical obstruction. Dysphagia is classified into two distinct types: oropharyngeal dysphagia due to malfunction of the PHARYNX and UPPER ESOPHAGEAL SPHINCTER; and esophageal dysphagia due to malfunction of the ESOPHAGUS. Deglutition Disorders N0000000910 1023938 40739000 Dysphagia Swallowing Disorders C0011168 C1998 Deglutition Disorders [Disease/Finding] Hepatitis D M0005790 D003699 INFLAMMATION of the LIVER in humans caused by HEPATITIS DELTA VIRUS, a defective RNA virus that can only infect HEPATITIS B patients. For its viral coating, hepatitis delta virus requires the HEPATITIS B SURFACE ANTIGENS produced by these patients. Hepatitis D can occur either concomitantly with (coinfection) or subsequent to (superinfection) hepatitis B infection. Similar to hepatitis B, it is primarily transmitted by parenteral exposure, such as transfusion of contaminated blood or blood products, but can also be transmitted via sexual or intimate personal contact. Hepatitis D N0000000913 1023265 Delta Hepatitis Delta Infection Hepatitis, Delta Infection, Delta C0011226 C2004 Hepatitis D [Disease/Finding] Demyelinating Diseases M0005825 D003711 Diseases characterized by loss or dysfunction of myelin in the central or peripheral nervous system. Demyelinating Diseases N0000000915 1026682 Demyelinating Disorders C0011303 C2008 Demyelinating Diseases [Disease/Finding] Digestive System Neoplasms M0006375 D004067 Tumors or cancer of the DIGESTIVE SYSTEM. Digestive System Neoplasms N0000000974 1027801 128348002 128415001 189527000 Neoplasms, Digestive System C0012243 C2126 Digestive System Neoplasms [Disease/Finding] DNA Virus Infections M0006675 D004266 DNA Virus Infections N0000000993 1027612 Infections, DNA Virus C0012922 C2164 DNA Virus Infections [Disease/Finding] Dysentery M0006913 D004403 Acute inflammation of the intestine associated with infectious DIARRHEA of various etiologies, generally acquired by eating contaminated food containing TOXINS, BIOLOGICAL derived from BACTERIA or other microorganisms. Dysentery is characterized initially by watery FECES then by bloody mucoid stools. It is often associated with ABDOMINAL PAIN; FEVER; and DEHYDRATION. Dysentery N0000001016 1022956 111939009 19213003 236076004 Infectious Diarrheal Disease C0013369 C2210 Dysentery [Disease/Finding] Ear Diseases M0006941 D004427 Pathological processes of the ear, the hearing, and the equilibrium system of the body. Ear Diseases N0000001036 986705 25906001 Otologic Diseases Otological Diseases C0013447 C2250 Ear Diseases [Disease/Finding] Ectoparasitic Infestations M0007037 D004478 Infestations by PARASITES which live on, or burrow into, the surface of their host's EPIDERMIS. Most ectoparasites are ARTHROPODS. Ectoparasitic Infestations N0000001051 1029036 C0013578 C2280 Ectoparasitic Infestations [Disease/Finding] Encephalitis M0007337 D004660 Inflammation of the BRAIN due to infection, autoimmune processes, toxins, and other conditions. Viral infections (see ENCEPHALITIS, VIRAL) are a relatively frequent cause of this condition. Encephalitis N0000001076 1022474 45170000 Brain Inflammation Inflammation, Brain C0014038 C2330 Encephalitis [Disease/Finding] Encephalitis, Arbovirus M0007356 D004671 Infections of the brain caused by arthropod-borne viruses (i.e., arboviruses) primarily from the families TOGAVIRIDAE; FLAVIVIRIDAE; BUNYAVIRIDAE; REOVIRIDAE; and RHABDOVIRIDAE. Life cycles of these viruses are characterized by ZOONOSES, with birds and lower mammals serving as intermediate hosts. The virus is transmitted to humans by the bite of mosquitoes (CULICIDAE) or TICKS. Clinical manifestations include fever, headache, alterations of mentation, focal neurologic deficits, and COMA. (From Clin Microbiol Rev 1994 Jan;7(1):89-116; Walton, Brain's Diseases of the Nervous System, 10th ed, p321) Encephalitis, Arbovirus N0000001078 1021779 186498004 192687008 285756005 Arthropod-Borne Encephalitis Arthropod-Borne Viral Encephalitis Encephalitis, Arthropod-Borne Encephalitis, Epidemic Epidemic Encephalitis Viral Encephalitis, Arthropod-Borne C0014055 C2334 Encephalitis, Arbovirus [Disease/Finding] Endocarditis M0007392 D004696 Inflammation of the inner lining of the heart (ENDOCARDIUM), the continuous membrane lining the four chambers and HEART VALVES. It is often caused by microorganisms including bacteria, viruses, fungi, and rickettsiae. Left untreated, endocarditis can damage heart valves and become life-threatening. Endocarditis N0000001096 1027251 56819008 C0014118 C2370 Endocarditis [Disease/Finding] Endocrine System Diseases M0007396 D004700 Pathological processes of the ENDOCRINE GLANDS, and diseases resulting from abnormal level of available HORMONES. Endocrine System Diseases N0000001099 1022080 362969004 Diseases of Endocrine System Endocrine Diseases C0014130 C2376 Endocrine System Diseases [Disease/Finding] Endocrine Gland Neoplasms M0007397 D004701 Tumors or cancer of the ENDOCRINE GLANDS. Endocrine Gland Neoplasms N0000001100 1022324 387922007 387927001 Neoplasms, Endocrine Gland C0014132 C2378 Endocrine Gland Neoplasms [Disease/Finding] Enterobacteriaceae Infections M0007472 D004756 Infections with bacteria of the family ENTEROBACTERIACEAE. Enterobacteriaceae Infections N0000001108 1024436 Enterobacterial Infections Infections, Enterobacteriaceae Infections, Enterobacterial C0014347 C2394 Enterobacteriaceae Infections [Disease/Finding] Eosinophilia M0007532 D004802 Abnormal increase of EOSINOPHILS in the blood, tissues or organs. Eosinophilia N0000001115 1021800 191363000 C0014457 C2408 Eosinophilia [Disease/Finding] Esophageal Diseases M0007747 D004935 Pathological processes in the ESOPHAGUS. Esophageal Diseases N0000001159 990942 37657006 C0014852 C2496 Esophageal Diseases [Disease/Finding] Facial Dermatoses M0008112 D005148 Facial Dermatoses N0000001190 1028247 Facial Dermatosis C0015456 C2558 Facial Dermatoses [Disease/Finding] Fascioloidiasis M0008246 D005213 Infection of cattle and other herbivores with the giant liver fluke Fascioloides magna. It is characterized by extensive destruction of the liver parenchyma. Fascioloidiasis N0000001214 1026508 C0015655 C2606 Fascioloidiasis [Disease/Finding] Fatty Liver M0008275 D005234 Lipid infiltration of the hepatic parenchymal cells resulting in a yellow-colored liver. The abnormal lipid accumulation is usually in the form of TRIGLYCERIDES, either as a single large droplet or multiple small droplets. Fatty liver is caused by an imbalance in the metabolism of FATTY ACIDS. Fatty Liver N0000001217 1022768 197321007 371330000 C0015695 C2612 Fatty Liver [Disease/Finding] Female Urogenital Diseases and Pregnancy Complications M0008309 D005261 Pathological processes of the female URINARY TRACT, the reproductive system (GENITALIA, FEMALE), and disorders related to PREGNANCY. Female Urogenital Diseases and Pregnancy Complications N0000001224 985609 C1720765 C2626 Female Urogenital Diseases and Pregnancy Complications [Disease/Finding] Filariasis M0008468 D005368 Infections with nematodes of the superfamily FILARIOIDEA. The presence of living worms in the body is mainly asymptomatic but the death of adult worms leads to granulomatous inflammation and permanent fibrosis. Organisms of the genus Elaeophora infect wild elk and domestic sheep causing ischemic necrosis of the brain, blindness, and dermatosis of the face. Filariasis N0000001254 1023733 105706003 Filarioidea Infections Infections, Filarioidea C0016085 C2686 Filariasis [Disease/Finding] Gastroenteritis M0009018 D005759 INFLAMMATION of any segment of the GASTROINTESTINAL TRACT from ESOPHAGUS to RECTUM. Causes of gastroenteritis are many including genetic, infection, HYPERSENSITIVITY, drug effects, and CANCER. Gastroenteritis N0000001317 1024672 25374005 C0017160 C2812 Gastroenteritis [Disease/Finding] Genital Diseases, Male M0009155 D005832 Pathological processes involving the male reproductive tract (GENITALIA, MALE). Genital Diseases, Male N0000001324 1021837 64557000 Male Genital Diseases C0017412 C2826 Genital Diseases, Male [Disease/Finding] Genital Neoplasms, Female M0009156 D005833 Tumor or cancer of the female reproductive tract (GENITALIA, FEMALE). Genital Neoplasms, Female N0000001325 1024023 126907002 Female Genital Neoplasms Gynecologic Neoplasms Neoplasms, Female Genital Neoplasms, Gynecologic C0017416 C2828 Genital Neoplasms, Female [Disease/Finding] Glomerulonephritis M0009300 D005921 Inflammation of the renal glomeruli (KIDNEY GLOMERULUS) that can be classified by the type of glomerular injuries including antibody deposition, complement activation, cellular proliferation, and glomerulosclerosis. These structural and functional abnormalities usually lead to HEMATURIA; PROTEINURIA; HYPERTENSION; and RENAL INSUFFICIENCY. Glomerulonephritis N0000001351 1021985 236391006 36171008 C0017658 C2880 Glomerulonephritis [Disease/Finding] Gonadal Disorders M0009536 D006058 Pathological processes of the OVARIES or the TESTES. Gonadal Disorders N0000001376 986338 C0018050 C2930 Gonadal Disorders [Disease/Finding] Heart Valve Diseases M0009972 D006349 Pathological conditions involving any of the various HEART VALVES and the associated structures (PAPILLARY MUSCLES and CHORDAE TENDINEAE). Heart Valve Diseases N0000001443 989613 368009 Valvular Heart Diseases C0018824 C3064 Heart Valve Diseases [Disease/Finding] Helminthiasis, Animal M0010009 D006374 Infestation of animals with parasitic worms of the helminth class. The infestation may be experimental or veterinary. Helminthiasis, Animal N0000001449 1028354 C0018891 C3076 Helminthiasis, Animal [Disease/Finding] Hemic and Lymphatic Diseases M0010072 D006425 Hematologic diseases and diseases of the lymphatic system collectively. Hemic diseases include disorders involving the formed elements (e.g., ERYTHROCYTE AGGREGATION, INTRAVASCULAR) and chemical components (e.g., BLOOD PROTEIN DISORDERS); lymphatic diseases include disorders relating to lymph, lymph nodes, and lymphocytes. Hemic and Lymphatic Diseases N0000001466 1026878 C0018981 C3110 Hemic and Lymphatic Diseases [Disease/Finding] Hepatitis M0010205 D006505 INFLAMMATION of the LIVER. Hepatitis N0000001499 989819 128241005 197351001 C0019158 C3176 Hepatitis [Disease/Finding] Hepatitis, Chronic M0010227 D006521 INFLAMMATION of the LIVER with ongoing hepatocellular injury for 6 months or more, characterized by NECROSIS of HEPATOCYTES and inflammatory cell (LEUKOCYTES) infiltration. Chronic hepatitis can be caused by viruses, medications, autoimmune diseases, and other unknown factors. Hepatitis, Chronic N0000001504 989540 197286002 197288001 76783007 Chronic Hepatitis C0019189 C3186 Hepatitis, Chronic [Disease/Finding] Hepatitis, Viral, Human M0010233 D006525 INFLAMMATION of the LIVER in humans due to infection by VIRUSES. There are several significant types of human viral hepatitis with infection caused by enteric-transmission (HEPATITIS A; HEPATITIS E) or blood transfusion (HEPATITIS B; HEPATITIS C; and HEPATITIS D). Hepatitis, Viral, Human N0000001508 990781 C0019195 C3194 Hepatitis, Viral, Human [Disease/Finding] Hepatitis C M0010234 D006526 INFLAMMATION of the LIVER in humans caused by HEPATITIS C VIRUS, a single-stranded RNA virus. Its incubation period is 30-90 days. Hepatitis C is transmitted primarily by contaminated blood parenterally, and is often associated with transfusion and intravenous drug abuse. However, in a significant number of cases, the source of hepatitis C infection is unknown. Hepatitis C N0000001509 1024879 186634008 50711007 Hepatitis, Viral, Non-A, Non-B, Parenterally-Transmitted PT-NANBH Parenterally-Transmitted Non-A, Non-B Hepatitis C0019196 C3196 Hepatitis C [Disease/Finding] Herpes Simplex M0010279 D006561 A group of acute infections caused by herpes simplex virus type 1 or type 2 that is characterized by the development of one or more small fluid-filled vesicles with a raised erythematous base on the skin or mucous membrane. It occurs as a primary infection or recurs due to a reactivation of a latent infection. (Dorland, 27th ed.) Herpes Simplex N0000001530 1023866 88594005 C0019348 C3238 Herpes Simplex [Disease/Finding] Herpesviridae Infections M0010285 D006566 Virus diseases caused by the HERPESVIRIDAE. Herpesviridae Infections N0000001533 1024733 23513009 Herpesvirus Infections Infections, Herpesviridae Infections, Herpesvirus C0019372 C3244 Herpesviridae Infections [Disease/Finding] Ileal Diseases M0011023 D007077 Pathological development in the ILEUM including the ILEOCECAL VALVE. Ileal Diseases N0000001660 1025763 C0020875 C3498 Ileal Diseases [Disease/Finding] Immunologic Deficiency Syndromes M0011155 D007153 Syndromes in which there is a deficiency or defect in the mechanisms of immunity, either cellular or humoral. Immunologic Deficiency Syndromes N0000001667 1022772 191005003 234532001 Deficiency Syndrome, Immunologic Deficiency Syndromes, Immunologic Immunologic Deficiency Syndrome Immunological Deficiency Syndromes C0021051 C3512 Immunologic Deficiency Syndromes [Disease/Finding] Immunoproliferative Disorders M0011164 D007160 Disorders characterized by abnormal proliferation of primary cells of the immune system or by excessive production of immunoglobulins. Immunoproliferative Disorders N0000001669 1028023 127071007 C0021070 C3516 Immunoproliferative Disorders [Disease/Finding] Intestinal Diseases, Parasitic M0011570 D007411 Infections of the INTESTINES with PARASITES, commonly involving PARASITIC WORMS. Infections with roundworms (NEMATODE INFECTIONS) and tapeworms (CESTODE INFECTIONS) are also known as HELMINTHIASIS. Intestinal Diseases, Parasitic N0000001699 1021992 87282003 Parasitic Intestinal Diseases C0021832 C3576 Intestinal Diseases, Parasitic [Disease/Finding] Intestinal Neoplasms M0011574 D007414 Tumors or cancer of the INTESTINES. Intestinal Neoplasms N0000001701 1023921 126769007 Intestines Neoplasms Neoplasms, Intestinal C0021841 C3580 Intestinal Neoplasms [Disease/Finding] Joint Diseases M0011860 D007592 Joint Diseases N0000001727 1022553 399269003 C0022408 C3632 Joint Diseases [Disease/Finding] Kidney Neoplasms M0012021 D007680 Tumors or cancers of the KIDNEY. Kidney Neoplasms N0000001751 1026062 126880001 Neoplasms, Kidney Renal Neoplasms C0022665 C3680 Kidney Neoplasms [Disease/Finding] Labyrinth Diseases M0012125 D007759 Pathological processes of the inner ear (LABYRINTH) which contains the essential apparatus of hearing (COCHLEA) and balance (SEMICIRCULAR CANALS). Labyrinth Diseases N0000001772 1025984 20425006 Inner Ear Disease C0022890 C3722 Labyrinth Diseases [Disease/Finding] Leukemia M0012382 D007938 A progressive, malignant disease of the blood-forming organs, characterized by distorted proliferation and development of leukocytes and their precursors in the blood and bone marrow. Leukemias were originally termed acute or chronic based on life expectancy but now are classified according to cellular maturity. Acute leukemias consist of predominately immature cells; chronic leukemias are composed of more mature cells. (From The Merck Manual, 2006) Leukemia N0000001815 1021987 188762002 93143009 C0023418 C3808 Leukemia [Disease/Finding] Leukemia, Myeloid M0012396 D007951 Form of leukemia characterized by an uncontrolled proliferation of the myeloid lineage and their precursors (MYELOID PROGENITOR CELLS) in the bone marrow and other sites. Leukemia, Myeloid N0000001826 1023661 188732008 Granulocytic Leukemia Leukemia, Granulocytic Leukemia, Myelocytic Leukemia, Myelogenous Myelocytic Leukemia Myelogenous Leukemia Myeloid Leukemia C0023470 C3830 Leukemia, Myeloid [Disease/Finding] Leukocyte Disorders M0012409 D007960 Disordered formation of various types of leukocytes or an abnormal accumulation or deficiency of these cells. Leukocyte Disorders N0000001831 1025909 54097007 C0023510 C3840 Leukocyte Disorders [Disease/Finding] Lip Diseases M0012537 D008047 Lip Diseases N0000001846 1022975 90678009 C0023760 C3870 Lip Diseases [Disease/Finding] Liver Neoplasms M0012652 D008113 Tumors or cancer of the LIVER. Liver Neoplasms N0000001869 1025382 126851005 Hepatic Neoplasms Neoplasms, Hepatic Neoplasms, Liver C0023903 C3916 Liver Neoplasms [Disease/Finding] Lupus Erythematosus, Cutaneous M0012754 D008178 A form of lupus erythematosus in which the skin may be the only organ involved or in which skin involvement precedes the spread into other body systems. It has been classified into three forms - acute (= LUPUS ERYTHEMATOSUS, SYSTEMIC with skin lesions), subacute, and chronic (= LUPUS ERYTHEMATOSUS, DISCOID). Lupus Erythematosus, Cutaneous N0000001885 1027393 7119001 C0024137 C3948 Lupus Erythematosus, Cutaneous [Disease/Finding] Lymphatic Diseases M0012792 D008206 Diseases of LYMPH; LYMPH NODES; or LYMPHATIC VESSELS. Lymphatic Diseases N0000001898 1024043 111590001 234087005 362971004 C0024228 C3974 Lymphatic Diseases [Disease/Finding] Lymphedema M0012800 D008209 Edema due to obstruction of lymph vessels or disorders of the lymph nodes. Lymphedema N0000001900 1023978 234097001 C0024236 C3978 Lymphedema [Disease/Finding] Lymphoma M0012817 D008223 A general term for various neoplastic diseases of the lymphoid tissue. Lymphoma N0000001905 1024259 118600007 Germinoblastoma Lymphoma, Malignant Reticulolymphosarcoma Sarcoma, Germinoblastic C0024299 C3988 Lymphoma [Disease/Finding] Lymphoma, Non-Hodgkin M0012822 D008228 Any of a group of malignant tumors of lymphoid tissue that differ from HODGKIN DISEASE, being more heterogeneous with respect to malignant cell lineage, clinical course, prognosis, and therapy. The only common feature among these tumors is the absence of giant REED-STERNBERG CELLS, a characteristic of Hodgkin's disease. Lymphoma, Non-Hodgkin N0000001910 1024301 118601006 Diffuse Small Cleaved-Cell Lymphoma Lymphoma, Atypical Diffuse Small Lymphoid Lymphoma, Non-Hodgkin's Lymphoma, Non-Hodgkins Lymphoma, Nonhodgkin's Lymphoma, Nonhodgkins Lymphoma, Small Cleaved Cell, Diffuse Lymphoma, Small Cleaved-Cell, Diffuse Non-Hodgkin Lymphoma Non-Hodgkin's Lymphoma Small Cleaved-Cell Lymphoma, Diffuse C0024305 C3998 Lymphoma, Non-Hodgkin [Disease/Finding] Lymphoproliferative Disorders M0012826 D008232 Disorders characterized by proliferation of lymphoid tissue, general or unspecified. Lymphoproliferative Disorders N0000001914 987016 277466009 Duncan's Syndrome C0024314 C4006 Lymphoproliferative Disorders [Disease/Finding] Metabolic Diseases M0013493 D008659 Generic term for diseases caused by an abnormal metabolic process. It can be congenital due to inherited enzyme abnormality (METABOLISM, INBORN ERRORS) or acquired due to disease of an endocrine organ or failure of a metabolically important organ such as the liver. (Stedman, 26th ed) Metabolic Diseases N0000002004 1022778 30390004 75934005 Diseases, Metabolic Thesaurismosis C0025517 C4186 Metabolic Diseases [Disease/Finding] Metabolism, Inborn Errors M0013496 D008661 Errors in metabolic processes resulting from inborn genetic mutations that are inherited or acquired in utero. Metabolism, Inborn Errors N0000002005 1024978 86095007 Inborn Errors of Metabolism Metabolism Errors, Inborn C0025521 C4188 Metabolism, Inborn Errors [Disease/Finding] Mite Infestations M0013932 D008924 Infestations with arthropods of the subclass ACARI, superorder Acariformes. Mite Infestations N0000002018 1022195 187214007 240885009 Acariasis C0026229 C4214 Mite Infestations [Disease/Finding] Stomatognathic Diseases M0014128 D009057 General or unspecified diseases of the stomatognathic system, comprising the mouth, teeth, jaws, and pharynx. Stomatognathic Diseases N0000002034 1027350 Mouth and Tooth Diseases C0038368 C4246 Stomatognathic Diseases [Disease/Finding] Mouth Diseases M0014130 D009059 Mouth Diseases N0000002036 1027441 118938008 C0026636 C4250 Mouth Diseases [Disease/Finding] Musculoskeletal Diseases M0014259 D009140 Diseases of the muscles and their associated ligaments and other connective tissue and of the bones and cartilage viewed collectively. Musculoskeletal Diseases N0000002067 1022076 928000 C0026857 C4312 Musculoskeletal Diseases [Disease/Finding] Mycobacterium Infections M0014287 D009164 Infections with bacteria of the genus MYCOBACTERIUM. Mycobacterium Infections N0000002071 1022908 88415009 Infections, Mycobacterium C0026918 C4320 Mycobacterium Infections [Disease/Finding] Mycoplasma Infections M0014307 D009175 Infections with species of the genus MYCOPLASMA. Mycoplasma Infections N0000002073 1023539 186462007 186464008 Infections, Mycoplasma C0026936 C4324 Mycoplasma Infections [Disease/Finding] Mycoplasmatales Infections M0014312 D009180 Infections with bacteria of the order MYCOPLASMATALES. Mycoplasmatales Infections N0000002074 1030047 Infections, Mycoplasmatales C0026945 C4326 Mycoplasmatales Infections [Disease/Finding] Mycoses M0014313 D009181 Mycoses N0000002075 1024676 3218000 Fungus Diseases C0026946 C4328 Mycoses [Disease/Finding] Myeloproliferative Disorders M0014332 D009196 Conditions which cause proliferation of hemopoietically active tissue or of tissue which has embryonic hemopoietic potential. They all involve dysregulation of multipotent MYELOID PROGENITOR CELLS, most often caused by a mutation in the JAK2 PROTEIN TYROSINE KINASE. Myeloproliferative Disorders N0000002082 1022355 128925001 414792005 414794006 C0027022 C4342 Myeloproliferative Disorders [Disease/Finding] Nematode Infections M0014560 D009349 Infections by nematodes, general or unspecified. Nematode Infections N0000002119 990406 84706005 Infections, Nematode C0027583 C4416 Nematode Infections [Disease/Finding] Congenital, Hereditary, and Neonatal Diseases and Abnormalities M0014570 D009358 Diseases existing at birth and often before birth, or that develop during the first month of life (INFANT, NEWBORN, DISEASES), regardless of causation. Of these diseases, those characterized by structural deformities are termed CONGENITAL ABNORMALITIES. Congenital, Hereditary, and Neonatal Diseases and Abnormalities N0000002121 989203 C0027612 C4420 Congenital, Hereditary, and Neonatal Diseases and Abnormalities [Disease/Finding] Neoplasms by Histologic Type M0014588 D009370 A collective term for the various histological types of NEOPLASMS. It is more likely to be used by searchers than by indexers and catalogers. Neoplasms by Histologic Type N0000002129 986146 Histological Type of Neoplasm Histological Types of Neoplasms Neoplasms by Histological Type C0027652 C4436 Neoplasms by Histologic Type [Disease/Finding] Neoplasms by Site M0014589 D009371 A collective term for precoordinated organ/neoplasm headings locating neoplasms by organ, as BRAIN NEOPLASMS; DUODENAL NEOPLASMS; LIVER NEOPLASMS; etc. Neoplasms by Site N0000002130 1026659 Neoplasms by Sites Site, Neoplasm Sites, Neoplasm C0027653 C4438 Neoplasms by Site [Disease/Finding] Neoplasms, Germ Cell and Embryonal M0014592 D009373 Neoplasms composed of primordial GERM CELLS of embryonic GONADS or of elements of the germ layers of the EMBRYO, MAMMALIAN. The concept does not refer to neoplasms located in the gonads or present in an embryo or FETUS. Neoplasms, Germ Cell and Embryonal N0000002132 1026873 Germ Cell and Embryonal Neoplasms Germ Cell and Embryonic Neoplasms Neoplasms, Germ Cell and Embryonic C0027658 C4442 Neoplasms, Germ Cell and Embryonal [Disease/Finding] Neoplasms, Experimental M0014595 D009374 Experimentally induced new abnormal growth of TISSUES in animals to provide models for studying human neoplasms. Neoplasms, Experimental N0000002133 1025199 Experimental Neoplasms C0027659 C4444 Neoplasms, Experimental [Disease/Finding] Neoplasms, Glandular and Epithelial M0014596 D009375 Neoplasms composed of glandular tissue, an aggregation of epithelial cells that elaborate secretions, and of any type of epithelium itself. The concept does not refer to neoplasms located in the various glands or in epithelial tissue. Neoplasms, Glandular and Epithelial N0000002134 1028442 Glandular and Epithelial Neoplasms Neoplasms, Glandular Epithelial C0027660 C4446 Neoplasms, Glandular and Epithelial [Disease/Finding] Neoplasms, Hormone-Dependent M0014599 D009376 Certain tumors that 1, arise in organs that are normally dependent on specific hormones and 2, are stimulated or caused to regress by manipulation of the endocrine environment. Neoplasms, Hormone-Dependent N0000002135 1023294 Hormone-Dependent Neoplasms C0027661 C4448 Neoplasms, Hormone-Dependent [Disease/Finding] Neoplasms, Nerve Tissue M0014605 D009380 Neoplasms composed of nerve tissue. This concept does not refer to neoplasms located in the nervous system or its component nerves. Neoplasms, Nerve Tissue N0000002139 985772 Neoplasms, Nervous Tissue Nerve Tissue Neoplasms Nervous Tissue Neoplasms C0027665 C4456 Neoplasms, Nerve Tissue [Disease/Finding] Neoplasms, Vascular Tissue M0014610 D009383 Neoplasms composed of vascular tissue. This concept does not refer to neoplasms located in blood vessels. Neoplasms, Vascular Tissue N0000002142 1023689 Blood Vessel Tumors Vascular Tissue Neoplasms C0282607 C4462 Neoplasms, Vascular Tissue [Disease/Finding] Neoplastic Processes M0014612 D009385 The pathological mechanisms and forms taken by tissue during degeneration into a neoplasm and its subsequent activity. Neoplastic Processes N0000002144 1026939 Processes, Neoplastic C0027671 C4466 Neoplastic Processes [Disease/Finding] Nephritis M0014626 D009393 Inflammation of any part of the KIDNEY. Nephritis N0000002147 1022904 52845002 C0027697 C4472 Nephritis [Disease/Finding] Nervous System Neoplasms M0014668 D009423 Benign and malignant neoplastic processes arising from or involving components of the central, peripheral, and autonomic nervous systems, cranial nerves, and meninges. Included in this category are primary and metastatic nervous system neoplasms. Nervous System Neoplasms N0000002160 1024871 126950007 Neoplasms, Nervous System Nervous System Tumors Tumors of the Nervous System C0027766 C4498 Nervous System Neoplasms [Disease/Finding] Neuromuscular Diseases M0014726 D009468 A general term encompassing lower MOTOR NEURON DISEASE; PERIPHERAL NERVOUS SYSTEM DISEASES; and certain MUSCULAR DISEASES. Manifestations include MUSCLE WEAKNESS; FASCICULATION; muscle ATROPHY; SPASM; MYOKYMIA; MUSCLE HYPERTONIA, myalgias, and MUSCLE HYPOTONIA. Neuromuscular Diseases N0000002176 1026561 255522009 257277002 C0027868 C4530 Neuromuscular Diseases [Disease/Finding] Nose Diseases M0015012 D009668 Disorders of the nose, general or unspecified. Nose Diseases N0000002194 1024498 89488007 Nasal Diseases Nasal Disorders C0028432 C4566 Nose Diseases [Disease/Finding] Nutritional and Metabolic Diseases M0015124 D009750 A collective term for nutritional disorders resulting from poor absorption or nutritional imbalance, and metabolic disorders resulting from defects in biosynthesis (ANABOLISM) or breakdown (CATABOLISM) of endogenous substances. Nutritional and Metabolic Diseases N0000002197 1026553 C0028715 C4572 Nutritional and Metabolic Diseases [Disease/Finding] Otitis M0015561 D010031 Inflammation of the ear, which may be marked by pain (EARACHE), fever, HEARING DISORDERS, and VERTIGO. Inflammation of the external ear is OTITIS EXTERNA; of the middle ear, OTITIS MEDIA; of the inner ear, LABYRINTHITIS. Otitis N0000002264 1022127 43275000 Ear Inflammation C0029877 C4706 Otitis [Disease/Finding] Otorhinolaryngologic Diseases M0015572 D010038 Pathological processes of the ear, the nose, and the throat, also known as the ENT diseases. Otorhinolaryngologic Diseases N0000002269 985940 ENT Diseases Otolaryngologic Diseases Otolaryngological Diseases Otorhinolaryngologic Disease Otorhinolaryngological Disease C0029896 C4716 Otorhinolaryngologic Diseases [Disease/Finding] Oxyuriasis M0015707 D010123 Infection with nematodes of the superfamily OXYUROIDEA. Oxyuriasis N0000002275 1024080 266162007 C0030100 C4728 Oxyuriasis [Disease/Finding] Pancreatic Diseases M0015794 D010182 Pathological processes of the PANCREAS. Pancreatic Diseases N0000002285 1022020 3855007 C0030286 C4748 Pancreatic Diseases [Disease/Finding] Paraproteinemias M0015905 D010265 A group of related diseases characterized by an unbalanced or disproportionate proliferation of immunoglobulin-producing cells, usually from a single clone. These cells frequently secrete a structurally homogeneous immunoglobulin (M-component) and/or an abnormal immunoglobulin. Paraproteinemias N0000002317 1022681 190816000 Paraimmunoglobulinemias C0030489 C4812 Paraproteinemias [Disease/Finding] Parasitic Diseases M0015919 D010272 Infections or infestations with parasitic organisms. They are often contracted through contact with an intermediate vector, but may occur as the result of direct exposure. Parasitic Diseases N0000002319 987316 17322007 C0030499 C4816 Parasitic Diseases [Disease/Finding] Parasitic Diseases, Animal M0015920 D010273 Infections or infestations with parasitic organisms. The infestation may be experimental or veterinary. Parasitic Diseases, Animal N0000002320 1027455 C0030500 C4818 Parasitic Diseases, Animal [Disease/Finding] Pharyngeal Diseases M0016479 D010608 Pathological processes involving the PHARYNX. Pharyngeal Diseases N0000002385 1024885 195832000 75860007 Diseases of Pharynx Pharynx Diseases C0031345 C4948 Pharyngeal Diseases [Disease/Finding] Pharyngitis M0016483 D010612 Inflammation of the throat (PHARYNX). Pharyngitis N0000002387 1024296 405737000 C0031350 C4952 Pharyngitis [Disease/Finding] Phenylketonurias M0016567 D010661 A group of autosomal recessive disorders marked by a deficiency of the hepatic enzyme PHENYLALANINE HYDROXYLASE or less frequently by reduced activity of DIHYDROPTERIDINE REDUCTASE (i.e., atypical phenylketonuria). Classical phenylketonuria is caused by a severe deficiency of phenylalanine hydroxylase and presents in infancy with developmental delay; SEIZURES; skin HYPOPIGMENTATION; ECZEMA; and demyelination in the central nervous system. (From Adams et al., Principles of Neurology, 6th ed, p952). Phenylketonurias N0000002389 1023735 Phenylketonuria C0031485 C4956 Phenylketonurias [Disease/Finding] Phlebitis M0016608 D010689 Inflammation of a vein, often a vein in the leg. Phlebitis associated with a blood clot is called (THROMBOPHLEBITIS). Phlebitis N0000002393 986358 61599003 C0031542 C4964 Phlebitis [Disease/Finding] Pneumonia M0017064 D011014 Inflammation of any part, segment or lobe, of the lung parenchyma. Pneumonia N0000002432 1022757 205237003 233604007 Lung Inflammation Pneumonitis Pulmonary Inflammation C0032285 C5042 Pneumonia [Disease/Finding] Porphyrias M0017334 D011164 A diverse group of metabolic diseases characterized by errors in the biosynthetic pathway of HEME in the LIVER, the BONE MARROW, or both. They are classified by the deficiency of specific enzymes, the tissue site of enzyme defect, or the clinical features that include neurological (acute) or cutaneous (skin lesions). Porphyrias can be hereditary or acquired as a result of toxicity to the hepatic or erythropoietic marrow tissues. Porphyrias N0000002464 1022410 29094004 371628009 418470004 Porphyria C0032708 C5106 Porphyrias [Disease/Finding] Pre-Excitation Syndromes M0017444 D011226 A group of conditions in which HEART VENTRICLE activation by the atrial impulse is faster than the normal impulse conduction from the SINOATRIAL NODE. In these pre-excitation syndromes, atrial impulses often bypass the ATRIOVENTRICULAR NODE delay and travel via ACCESSORY CONDUCTING PATHWAYS connecting the atrium directly to the BUNDLE OF HIS. Pre-Excitation Syndromes N0000002474 1026072 Preexcitation Syndrome C0032915 C5126 Pre-Excitation Syndromes [Disease/Finding] Protozoan Infections M0017926 D011528 Infections with unicellular organisms formerly members of the subkingdom Protozoa. Protozoan Infections N0000002508 1021795 95896000 Infections, Protozoan C0033740 C5194 Protozoan Infections [Disease/Finding] Protozoan Infections, Animal M0017927 D011529 Infections with unicellular organisms formerly members of the subkingdom Protozoa. The infections may be experimental or veterinary. Protozoan Infections, Animal N0000002509 1031669 C0033741 C5196 Protozoan Infections, Animal [Disease/Finding] Respiration Disorders M0018879 D012120 Diseases of the respiratory system in general or unspecified or for a specific respiratory disease not available. Respiration Disorders N0000002595 1022107 50043002 C0035204 C5368 Respiration Disorders [Disease/Finding] Respiratory Hypersensitivity M0018896 D012130 A form of hypersensitivity affecting the respiratory tract. It includes ASTHMA and RHINITIS, ALLERGIC, SEASONAL. Respiratory Hypersensitivity N0000002598 1025923 Hypersensitivity, Respiratory C0035228 C5374 Respiratory Hypersensitivity [Disease/Finding] Respiratory Tract Diseases M0018918 D012140 Respiratory Tract Diseases N0000002602 1024163 C0035242 C5382 Respiratory Tract Diseases [Disease/Finding] Respiratory Tract Infections M0018919 D012141 Invasion of the host RESPIRATORY SYSTEM by microorganisms, usually leading to pathological processes or diseases. Respiratory Tract Infections N0000002603 1025855 275498002 Infections, Respiratory Infections, Respiratory Tract Respiratory Infections C0035243 C5384 Respiratory Tract Infections [Disease/Finding] Retinal Degeneration M0018942 D012162 A retrogressive pathological change in the retina, focal or generalized, caused by genetic defects, inflammation, trauma, vascular disease, or aging. Degeneration affecting predominantly the macula lutea of the retina is MACULAR DEGENERATION. (Newell, Ophthalmology: Principles and Concepts, 7th ed, p304) Retinal Degeneration N0000002607 1026317 95695004 C0035304 C5392 Retinal Degeneration [Disease/Finding] Retroviridae Infections M0018986 D012192 Virus diseases caused by the RETROVIRIDAE. Retroviridae Infections N0000002623 1025440 105635000 Infections, Retroviridae Infections, Retrovirus Retrovirus Infections C0035369 C5424 Retroviridae Infections [Disease/Finding] RNA Virus Infections M0019160 D012327 RNA Virus Infections N0000002650 1027571 Infections, RNA Virus C0035690 C5478 RNA Virus Infections [Disease/Finding] Sarcoma M0019428 D012509 A connective tissue neoplasm formed by proliferation of mesodermal cells; it is usually highly malignant. Sarcoma N0000002671 1021824 269469005 Sarcoma, Soft Tissue C1261473 C5520 Sarcoma [Disease/Finding] Sebaceous Gland Diseases M0019581 D012625 Diseases of the sebaceous glands such as sebaceous hyperplasia and sebaceous cell carcinoma (SEBACEOUS GLAND NEOPLASMS). Sebaceous Gland Diseases N0000002710 1021910 3441005 C0036502 C5598 Sebaceous Gland Diseases [Disease/Finding] Sensation Disorders M0019651 D012678 Disorders of the special senses (i.e., VISION; HEARING; TASTE; and SMELL) or somatosensory system (i.e., afferent components of the PERIPHERAL NERVOUS SYSTEM). Sensation Disorders N0000002715 1030029 C0036659 C5608 Sensation Disorders [Disease/Finding] Sexually Transmitted Diseases M0019758 D012749 Diseases due to or propagated by sexual contact. Sexually Transmitted Diseases N0000002724 1023328 8098009 STDs Venereal Diseases C0036916 C5626 Sexually Transmitted Diseases [Disease/Finding] Signs and Symptoms M0019845 D012816 Clinical manifestations that can be either objective when observed by a physician, or subjective when perceived by the patient. Signs and Symptoms N0000002748 1024593 C0037088 C5674 Signs and Symptoms [Disease/Finding] Signs and Symptoms, Digestive M0019846 D012817 Digestive system manifestations of diseases of the gastrointestinal system or of other organs. Signs and Symptoms, Digestive N0000002749 1029901 C0037089 C5676 Signs and Symptoms, Digestive [Disease/Finding] Skin Diseases, Vesiculobullous M0019930 D012872 Skin diseases characterized by local or general distributions of blisters. They are classified according to the site and mode of blister formation. Lesions can appear spontaneously or be precipitated by infection, trauma, or sunlight. Etiologies include immunologic and genetic factors. (From Scientific American Medicine, 1990) Skin Diseases, Vesiculobullous N0000002762 1027633 Vesiculobullous Dermatoses Vesiculobullous Skin Diseases C0037275 C5702 Skin Diseases, Vesiculobullous [Disease/Finding] Skin Diseases, Genetic M0019934 D012873 Diseases of the skin with a genetic component, usually the result of various inborn errors of metabolism. Skin Diseases, Genetic N0000002763 986094 239001006 Genetic Skin Diseases C0037277 C5704 Skin Diseases, Genetic [Disease/Finding] Skin Diseases, Metabolic M0019936 D012875 Diseases of the skin associated with underlying metabolic disorders. Skin Diseases, Metabolic N0000002765 1027237 Metabolic Skin Diseases C0037279 C5708 Skin Diseases, Metabolic [Disease/Finding] Skin Diseases, Parasitic M0019937 D012876 Skin diseases caused by ARTHROPODS; HELMINTHS; or other parasites. Skin Diseases, Parasitic N0000002766 1023415 128938009 33042004 Parasitic Skin Diseases C0037280 C5710 Skin Diseases, Parasitic [Disease/Finding] Slow Virus Diseases M0019974 D012897 Diseases of viral origin, characterized by incubation periods of months to years, insidious onset of clinical manifestations, and protracted clinical course. Though the disease process is protracted, viral multiplication may not be unusually slow. Conventional viruses produce slow virus diseases such as SUBACUTE SCLEROSING PANENCEPHALITIS, progressive multifocal leukoencephalopathy (LEUKOENCEPHALOPATHY, PROGRESSIVE MULTIFOCAL), and AIDS. Diseases produced by unconventional agents were originally considered part of this group. They are now called PRION DISEASES. Slow Virus Diseases N0000002775 1030191 C0037341 C5728 Slow Virus Diseases [Disease/Finding] Pathological Conditions, Signs and Symptoms M0020949 D013568 Abnormal anatomical or physiological conditions and objective or subjective manifestations of disease, not classified as disease or syndrome. Pathological Conditions, Signs and Symptoms N0000002872 984268 Symptoms and General Pathology C0039058 C5922 Pathological Conditions, Signs and Symptoms [Disease/Finding] Thrombocytosis M0021429 D013922 Increased numbers of platelets in the peripheral blood. (Dorland, 27th ed) Thrombocytosis N0000002933 1022830 6631009 Thrombocythemia C0836924 C6044 Thrombocytosis [Disease/Finding] Trematode Infections M0021868 D014201 Infections caused by infestation with worms of the class Trematoda. Trematode Infections N0000003004 1023326 26089000 Infections, Trematode C0040820 C6186 Trematode Infections [Disease/Finding] Tumor Virus Infections M0022156 D014412 Infections produced by oncogenic viruses. The infections caused by DNA viruses are less numerous but more diverse than those caused by the RNA oncogenic viruses. Tumor Virus Infections N0000003056 988538 Infections, Tumor Virus C0041374 C6290 Tumor Virus Infections [Disease/Finding] Urethral Diseases M0022332 D014522 Pathological processes involving the URETHRA. Urethral Diseases N0000003072 1022102 4985009 C0041969 C6322 Urethral Diseases [Disease/Finding] Urethral Obstruction M0022334 D014524 Partial or complete blockage in any part of the URETHRA that can lead to difficulty or inability to empty the URINARY BLADDER. It is characterized by an enlarged, often damaged, bladder with frequent urges to void. Urethral Obstruction N0000003074 985086 95588004 C0041972 C6326 Urethral Obstruction [Disease/Finding] Urogenital Neoplasms M0022391 D014565 Tumors or cancer of the UROGENITAL SYSTEM in either the male or the female. Urogenital Neoplasms N0000003084 1025116 Genito-urinary Neoplasm Genitourinary Neoplasms Neoplasms, Genitourinary Neoplasms, Urogenital C0042065 C6346 Urogenital Neoplasms [Disease/Finding] Male Urogenital Diseases M0489510 D052801 Pathological processes of the male URINARY TRACT and the reproductive system (GENITALIA, MALE). Male Urogenital Diseases N0000003085 1027597 Male Genitourinary Diseases C1720894 CMSHM0489510 Male Urogenital Diseases [Disease/Finding] Urologic Neoplasms M0022401 D014571 Tumors or cancer of the URINARY TRACT in either the male or the female. Urologic Neoplasms N0000003087 1023305 126879004 254913005 Neoplasms, Urologic Urinary Tract Neoplasms Urological Neoplasms C0042076 C6352 Urologic Neoplasms [Disease/Finding] Vaginal Diseases M0022482 D014623 Pathological processes of the VAGINA. Vaginal Diseases N0000003104 1026314 25658005 C0042251 C6386 Vaginal Diseases [Disease/Finding] Vaginitis M0022488 D014627 Inflammation of the vagina characterized by pain and a purulent discharge. Vaginitis N0000003107 1021851 198213001 30800001 C0042267 C6392 Vaginitis [Disease/Finding] Vasculitis M0022540 D014657 Inflammation of any one of the blood vessels, including the ARTERIES; VEINS; and rest of the vasculature system in the body. Vasculitis N0000003113 1026759 31996006 Angiitis C0042384 C6404 Vasculitis [Disease/Finding] Ventricular Outflow Obstruction M0022598 D014694 Occlusion of the outflow tract in either the LEFT VENTRICLE or the RIGHT VENTRICLE of the heart. This may result from CONGENITAL HEART DEFECTS, predisposing heart diseases, complications of surgery, or HEART NEOPLASMS. Ventricular Outflow Obstruction N0000003119 1028258 C0042512 C6416 Ventricular Outflow Obstruction [Disease/Finding] Vulvar Diseases M0022856 D014845 Pathological processes of the VULVA. Vulvar Diseases N0000003145 1024723 5089007 C0042994 C6468 Vulvar Diseases [Disease/Finding] Vulvitis M0022858 D014847 Inflammation of the VULVA. It is characterized by PRURITUS and painful urination. Vulvitis N0000003147 1023099 266586003 63144007 C0042996 C6472 Vulvitis [Disease/Finding] Vulvovaginitis M0022859 D014848 Inflammation of the VULVA and the VAGINA, characterized by discharge, burning, and PRURITUS. Vulvovaginitis N0000003148 1025805 198215008 53277000 C0042998 C6474 Vulvovaginitis [Disease/Finding] West Nile Fever M0022928 D014901 A mosquito-borne viral illness caused by the WEST NILE VIRUS, a FLAVIVIRUS and endemic to regions of Africa, Asia, and Europe. Common clinical features include HEADACHE; FEVER; maculopapular rash; gastrointestinal symptoms; and lymphadenopathy. MENINGITIS; ENCEPHALITIS; and MYELITIS may also occur. The disease may occasionally be fatal or leave survivors with residual neurologic deficits. (From Joynt, Clinical Neurology, 1996, Ch26, p13; Lancet 1998 Sep 5;352(9130):767-71) West Nile Fever N0000003161 1024531 C0043124 C6500 West Nile Fever [Disease/Finding] Sexually Transmitted Diseases, Viral M0023402 D015229 Viral diseases which are transmitted or propagated by sexual conduct. Sexually Transmitted Diseases, Viral N0000003211 1027279 Sexually Transmitted Disease, Viral Venereal Diseases, Viral Viral Sexually Transmitted Disease Viral Sexually Transmitted Diseases Viral Venereal Diseases C0036918 C6600 Sexually Transmitted Diseases, Viral [Disease/Finding] Sexually Transmitted Diseases, Bacterial M0023404 D015231 Bacterial diseases transmitted or propagated by sexual conduct. Sexually Transmitted Diseases, Bacterial N0000003212 1027541 Bacterial Sexually Transmitted Disease Bacterial Sexually Transmitted Diseases Bacterial Venereal Diseases Sexually Transmitted Disease, Bacterial Venereal Diseases, Bacterial C0036917 C6602 Sexually Transmitted Diseases, Bacterial [Disease/Finding] Leukemia, Myelogenous, Chronic, BCR-ABL Positive M0023821 D015464 Clonal hematopoetic disorder caused by an acquired genetic defect in PLURIPOTENT STEM CELLS. It starts in MYELOID CELLS of the bone marrow, invades the blood and then other organs. The condition progresses from a stable, more indolent, chronic phase (LEUKEMIA, MYELOID, CHRONIC PHASE) lasting up to 7 years, to an advanced phase composed of an accelerated phase (LEUKEMIA, MYELOID, ACCELERATED PHASE) and BLAST CRISIS. Leukemia, Myelogenous, Chronic, BCR-ABL Positive N0000003261 1021752 92818009 Granulocytic Leukemia, Chronic Leukemia, Granulocytic, Chronic Leukemia, Myelocytic, Chronic Leukemia, Myelogenous, Chronic Leukemia, Myelogenous, Ph1 Positive Leukemia, Myelogenous, Ph1-Positive Leukemia, Myeloid, Chronic Leukemia, Myeloid, Ph1 Positive Leukemia, Myeloid, Ph1-Positive Leukemia, Myeloid, Philadelphia Positive Leukemia, Myeloid, Philadelphia-Positive Myelocytic Leukemia, Chronic Myelogenous Leukemia, Chronic Myelogenous Leukemia, Ph1-Positive Myeloid Leukemia, Chronic Myeloid Leukemia, Ph1-Positive Myeloid Leukemia, Philadelphia-Positive C0023473 C6700 Leukemia, Myelogenous, Chronic, BCR-ABL Positive [Disease/Finding] HIV Infections M0023997 D015658 Includes the spectrum of human immunodeficiency virus infections that range from asymptomatic seropositivity, thru AIDS-related complex (ARC), to acquired immunodeficiency syndrome (AIDS). HIV Infections N0000003302 1022756 86406008 HTLV-III Infections HTLV-III-LAV Infections T-Lymphotropic Virus Type III Infections, Human C0019693 C6782 HIV Infections [Disease/Finding] Vestibular Diseases M0024253 D015837 Pathological processes of the VESTIBULAR LABYRINTH which contains part of the balancing apparatus. Patients with vestibular diseases show instability and are at risk of frequent falls. Vestibular Diseases N0000003336 1026474 20425006 C0042594 C6850 Vestibular Diseases [Disease/Finding] Lentivirus Infections M0024697 D016180 Virus diseases caused by the Lentivirus genus. They are multi-organ diseases characterized by long incubation periods and persistent infection. Lentivirus Infections N0000003384 1024090 24907000 Infections, Lentivirus C0079680 C6946 Lentivirus Infections [Disease/Finding] Lymphoma, T-Cell M0025079 D016399 A group of heterogeneous lymphoid tumors representing malignant transformations of T-lymphocytes. Lymphoma, T-Cell N0000003398 1023910 109978004 T-Cell Lymphoma C0079772 C6974 Lymphoma, T-Cell [Disease/Finding] Lymphoma, T-Cell, Cutaneous M0025093 D016410 A group of lymphomas exhibiting clonal expansion of malignant T-lymphocytes arrested at varying stages of differentiation as well as malignant infiltration of the skin. MYCOSIS FUNGOIDES; SEZARY SYNDROME; LYMPHOMATOID PAPULOSIS; and PRIMARY CUTANEOUS ANAPLASTIC LARGE CELL LYMPHOMA are the best characterized of these disorders. Lymphoma, T-Cell, Cutaneous N0000003409 1025184 400122007 Cutaneous T-Cell Lymphoma Lymphoma, T Cell, Cutaneous T-Cell Lymphoma, Cutaneous C0079773 C6996 Lymphoma, T-Cell, Cutaneous [Disease/Finding] Peripheral Vascular Diseases M0025176 D016491 Pathological processes involving any one of the BLOOD VESSELS in the vasculature outside the HEART. Peripheral Vascular Diseases N0000003422 1022504 400047006 Diseases, Peripheral Vascular Peripheral Angiopathies Vascular Diseases, Peripheral C0085096 C7022 Peripheral Vascular Diseases [Disease/Finding] Central Nervous System Neoplasms M0025244 D016543 Benign and malignant neoplastic processes that arise from or secondarily involve the brain, spinal cord, or meninges. Central Nervous System Neoplasms N0000003434 1025007 126951006 Central Nervous System Tumors Neoplasms, Central Nervous System Tumors, Central Nervous System C0085136 C7046 Central Nervous System Neoplasms [Disease/Finding] Embolism and Thrombosis M0025559 D016769 A collective term for pathological conditions which are caused by the formation of a blood clot (THROMBUS) in a blood vessel, or by blocking of a blood vessel with an EMBOLUS, undissolved materials in the blood stream. Embolism and Thrombosis N0000003473 1031715 195440003 C0085307 C7124 Embolism and Thrombosis [Disease/Finding] Neisseriaceae Infections M0025673 D016870 Infections with bacteria of the family NEISSERIACEAE. Neisseriaceae Infections N0000003493 1025935 Infections, Neisseriaceae C0085396 C7164 Neisseriaceae Infections [Disease/Finding] Pasteurellaceae Infections M0025674 D016871 Infections with bacteria of the family PASTEURELLACEAE. Pasteurellaceae Infections N0000003494 985866 Infections, Pasteurellaceae C0085397 C7166 Pasteurellaceae Infections [Disease/Finding] Gram-Negative Bacterial Infections M0025725 D016905 Infections caused by bacteria that show up as pink (negative) when treated by the gram-staining method. Gram-Negative Bacterial Infections N0000003506 1023284 Bacterial Infections, Gram-Negative Infections, Gram-Negative Bacterial C0085423 C7190 Gram-Negative Bacterial Infections [Disease/Finding] Gram-Positive Bacterial Infections M0025728 D016908 Infections caused by bacteria that retain the crystal violet stain (positive) when treated by the gram-staining method. Gram-Positive Bacterial Infections N0000003507 1022700 Bacterial Infections, Gram-Positive Infections, Gram-Positive Bacterial C0085426 C7192 Gram-Positive Bacterial Infections [Disease/Finding] Porphyrias, Hepatic M0025973 D017094 A group of metabolic diseases due to deficiency of one of a number of LIVER enzymes in the biosynthetic pathway of HEME. They are characterized by the accumulation and increased excretion of PORPHYRINS or its precursors. Clinical features include neurological symptoms (PORPHYRIA, ACUTE INTERMITTENT), cutaneous lesions due to photosensitivity (PORPHYRIA CUTANEA TARDA), or both (HEREDITARY COPROPORPHYRIA). Hepatic porphyrias can be hereditary or acquired as a result of toxicity to the hepatic tissues. Porphyrias, Hepatic N0000003528 1024983 55056006 Hepatic Porphyria Porphyria, Hepatic C0162533 C7234 Porphyrias, Hepatic [Disease/Finding] Adenophorea Infections M0026092 D017188 Infections with nematodes of the subclass ADENOPHOREA. Adenophorea Infections N0000003542 1023621 Aphasmidia Infections Infections, Adenophorea Infections, Aphasmidia C0162623 C7262 Adenophorea Infections [Disease/Finding] Enoplida Infections M0026094 D017189 Infections with nematodes of the order ENOPLIDA. Enoplida Infections N0000003543 1022471 Infections, Enoplida C0162624 C7264 Enoplida Infections [Disease/Finding] Secernentea Infections M0026095 D017190 Infections with nematodes of the subclass SECERNENTEA. Secernentea Infections N0000003544 1026460 Infections, Phasmidia Infections, Secernentea Phasmidia Infections C0162625 C7266 Secernentea Infections [Disease/Finding] Ascaridida Infections M0026096 D017191 Infections with nematodes of the order ASCARIDIDA. Ascaridida Infections N0000003545 1028907 Infections, Ascaridida C0162626 C7268 Ascaridida Infections [Disease/Finding] Skin Diseases, Bacterial M0026097 D017192 Skin diseases caused by bacteria. Skin Diseases, Bacterial N0000003546 984383 128936008 Bacterial Skin Diseases C0162627 C7270 Skin Diseases, Bacterial [Disease/Finding] Skin Diseases, Viral M0026098 D017193 Skin diseases caused by viruses. Skin Diseases, Viral N0000003547 1029386 128937004 Viral Skin Diseases C0162628 C7272 Skin Diseases, Viral [Disease/Finding] Oxyurida Infections M0026099 D017194 Infections with nematodes of the order OXYURIDA. Oxyurida Infections N0000003548 986714 Infections, Oxyurida C0162629 C7274 Oxyurida Infections [Disease/Finding] Rhabditida Infections M0026101 D017196 Infections with nematodes of the order RHABDITIDA. Rhabditida Infections N0000003549 1025888 Infections, Rhabditida C0162631 C7276 Rhabditida Infections [Disease/Finding] Spirurida Infections M0026109 D017205 Infections with nematodes of the order SPIRURIDA. Spirurida Infections N0000003552 1021997 Infections, Spirurida C0162636 C7282 Spirurida Infections [Disease/Finding] Skin and Connective Tissue Diseases M0026454 D017437 A collective term for diseases of the skin and its appendages and of connective tissue. Skin and Connective Tissue Diseases N0000003573 1027511 C0175166 C7324 Skin and Connective Tissue Diseases [Disease/Finding] Skin Diseases, Papulosquamous M0026467 D017444 A group of dermatoses with distinct morphologic features. The primary lesion is most commonly a papule, usually erythematous, with a variable degree of scaling on the surface. Plaques form through the coalescing of primary lesions. Skin Diseases, Papulosquamous N0000003577 1024350 22585003 Papulosquamous Disorders Papulosquamous Skin Diseases C0162818 C7332 Skin Diseases, Papulosquamous [Disease/Finding] Acneiform Eruptions M0026528 D017486 Visible efflorescent lesions of the skin caused by acne or resembling acne. (Dorland, 28th ed, p18, 575) Acneiform Eruptions N0000003583 1027471 402644006 C0175167 C7344 Acneiform Eruptions [Disease/Finding] Neuroectodermal Tumors M0026668 D017599 Malignant neoplasms arising in the neuroectoderm, the portion of the ectoderm of the early embryo that gives rise to the central and peripheral nervous systems, including some glial cells. Neuroectodermal Tumors N0000003613 1022212 253096008 73676002 C0206093 C7404 Neuroectodermal Tumors [Disease/Finding] Flavivirus Infections M0027404 D018177 Infections with viruses of the genus FLAVIVIRUS, family FLAVIVIRIDAE. Flavivirus Infections N0000003657 1027981 Infections, Flavivirus C0206608 C7492 Flavivirus Infections [Disease/Finding] Flaviviridae Infections M0027405 D018178 Infections with viruses of the family FLAVIVIRIDAE. Flaviviridae Infections N0000003658 1027902 Infections, Flaviviridae C0206609 C7494 Flaviviridae Infections [Disease/Finding] Paramyxoviridae Infections M0027412 D018184 Infections with viruses of the family PARAMYXOVIRIDAE. This includes MORBILLIVIRUS INFECTIONS; RESPIROVIRUS INFECTIONS; PNEUMOVIRUS INFECTIONS; HENIPAVIRUS INFECTIONS; AVULAVIRUS INFECTIONS; and RUBULAVIRUS INFECTIONS. Paramyxoviridae Infections N0000003660 1028342 Infections, Paramyxoviridae C0206613 C7498 Paramyxoviridae Infections [Disease/Finding] Pneumovirus Infections M0027415 D018186 Infections with viruses of the genus PNEUMOVIRUS, family PARAMYXOVIRIDAE. This includes RESPIRATORY SYNCYTIAL VIRUS INFECTIONS, an important cause of respiratory disease in humans. Pneumovirus Infections N0000003662 1023009 Infections, Pneumovirus C0206615 C7502 Pneumovirus Infections [Disease/Finding] Neoplasms, Connective and Soft Tissue M0027433 D018204 Neoplasms developing from some structure of the connective and subcutaneous tissue. The concept does not refer to neoplasms located in connective or soft tissue. Neoplasms, Connective and Soft Tissue N0000003678 1028165 Connective and Soft Tissue Neoplasms C0206765 C7534 Neoplasms, Connective and Soft Tissue [Disease/Finding] Neoplasms, Ductal, Lobular, and Medullary M0027533 D018299 Neoplasms, usually carcinoma, located within the center of an organ or within small lobes, and in the case of the breast, intraductally. The emphasis of the name is on the location of the neoplastic tissue rather than on its histological type. Most cancers of this type are located in the breast. Neoplasms, Ductal, Lobular, and Medullary N0000003763 1023140 189704005 Ductal, Lobular, and Medullary Neoplasms C0206768 C7704 Neoplasms, Ductal, Lobular, and Medullary [Disease/Finding] Nevi and Melanomas M0027561 D018326 A collective term for the various types of nevi and melanomas. Nevi and Melanomas N0000003787 1027690 189747005 Melanomas and Nevi C0206769 C7752 Nevi and Melanomas [Disease/Finding] Cardiovascular Abnormalities M0027602 D018376 Congenital, inherited, or acquired anomalies of the CARDIOVASCULAR SYSTEM, including the HEART and BLOOD VESSELS. Cardiovascular Abnormalities N0000003808 1026475 9904008 Abnormalities, Cardiovascular C0243050 C7794 Cardiovascular Abnormalities [Disease/Finding] Pneumonia, Bacterial M0027639 D018410 Inflammation of the lung parenchyma that is caused by bacterial infections. Pneumonia, Bacterial N0000003812 1025309 53084003 Bacterial Pneumonia C0004626 C7802 Pneumonia, Bacterial [Disease/Finding] Mononegavirales Infections M0028015 D018701 Infections with viruses of the order MONONEGAVIRALES. The concept includes FILOVIRIDAE INFECTIONS; PARAMYXOVIRIDAE INFECTIONS; and RHABDOVIRIDAE INFECTIONS. Mononegavirales Infections N0000003845 1023194 Infections, Mononegavirales C0242916 C7868 Mononegavirales Infections [Disease/Finding] Encephalitis, Viral M0028131 D018792 Inflammation of brain parenchymal tissue as a result of viral infection. Encephalitis may occur as primary or secondary manifestation of TOGAVIRIDAE INFECTIONS; HERPESVIRIDAE INFECTIONS; ADENOVIRIDAE INFECTIONS; FLAVIVIRIDAE INFECTIONS; BUNYAVIRIDAE INFECTIONS; PICORNAVIRIDAE INFECTIONS; PARAMYXOVIRIDAE INFECTIONS; ORTHOMYXOVIRIDAE INFECTIONS; RETROVIRIDAE INFECTIONS; and ARENAVIRIDAE INFECTIONS. Encephalitis, Viral N0000003858 1025326 34476008 Encephalomyelitis, Infectious, Viral Infectious Encephalomyelitis, Viral Viral Encephalitis C0243010 C7894 Encephalitis, Viral [Disease/Finding] Neurodegenerative Diseases M0029135 D019636 Hereditary and sporadic conditions which are characterized by progressive nervous system dysfunction. These disorders are often associated with atrophy of the affected central or peripheral nervous system structures. Neurodegenerative Diseases N0000003949 1022112 Degenerative Diseases, Nervous System Degenerative Diseases, Neurologic Degenerative Neurologic Diseases Degenerative Neurologic Disorders Nervous System Degenerative Diseases Neurodegenerative Disorders Neurologic Degenerative Conditions Neurologic Degenerative Diseases Neurologic Diseases, Degenerative C0524851 C8076 Neurodegenerative Diseases [Disease/Finding] Mental Disorders Diagnosed in Childhood M0029626 D019952 Those psychiatric disorders usually first diagnosed in infancy, childhood, or adolescence. These disorders can also be first diagnosed during other life stages. Mental Disorders Diagnosed in Childhood N0000003966 987008 Disorders Usually Diagnosed in Infancy, Childhood or Adolescence C0525040 C8110 Mental Disorders Diagnosed in Childhood [Disease/Finding] Neurobehavioral Manifestations M0333801 D019954 Signs and symptoms of higher cortical dysfunction caused by organic conditions. These include certain behavioral alterations and impairments of skills involved in the acquisition, processing, and utilization of knowledge or information. Neurobehavioral Manifestations N0000003967 1025867 Cognitive Manifestations Cognitive Symptoms Neurobehavioral Signs and Symptoms Signs and Symptoms, Neurobehavioral C0525041 C8112 Neurobehavioral Manifestations [Disease/Finding] Delirium, Dementia, Amnestic, Cognitive Disorders M0029645 D019965 Cognitive disorders including delirium, dementia, and other cognitive disorders. These may be the result of substance use, trauma, or other causes. Delirium, Dementia, Amnestic, Cognitive Disorders N0000003976 1022574 106014008 111479008 Mental Disorders, Organic Organic Mental Disorders C0029227 C8130 Delirium, Dementia, Amnestic, Cognitive Disorders [Disease/Finding] Substance-Related Disorders M0029657 D019966 Disorders related to substance abuse, the side effects of a medication, or toxin exposure. Substance-Related Disorders N0000003977 1027904 C0236969 C8132 Substance-Related Disorders [Disease/Finding] Schizophrenia and Disorders with Psychotic Features M0029660 D019967 Marked disorders of thought (delusions, hallucinations, or other thought disorder accompanied by disordered affect or behavior), and deterioration from a previous level of functioning. Schizophrenia and Disorders with Psychotic Features N0000003978 984843 C0525046 C8134 Schizophrenia and Disorders with Psychotic Features [Disease/Finding] Hemostatic Disorders M0029879 D020141 Pathological processes involving the integrity of blood circulation. Hemostasis depends on the integrity of BLOOD VESSELS, blood fluidity, and BLOOD COAGULATION. Majority of the hemostatic disorders are caused by disruption of the normal interaction between the VASCULAR ENDOTHELIUM, the plasma proteins (including BLOOD COAGULATION FACTORS), and PLATELETS. Hemostatic Disorders N0000003999 1023569 21112004 Hemostatic Disorders, Vascular Vascular Hemostatic Disorders C0600502 C8176 Hemostatic Disorders [Disease/Finding] Autoimmune Diseases of the Nervous System M0328129 D020274 Disorders caused by cellular or humoral immune responses primarily directed towards nervous system autoantigens. The immune response may be directed towards specific tissue components (e.g., myelin) and may be limited to the central nervous system (e.g., MULTIPLE SCLEROSIS) or the peripheral nervous system (e.g., GUILLAIN-BARRE SYNDROME). Autoimmune Diseases of the Nervous System N0000004092 1025977 Autoimmune Diseases, Nervous System Autoimmune Diseases, Neurologic Autoimmune Disorders of the Nervous System Autoimmune Disorders, Nervous System Autoimmune Nervous System Diseases Nervous System Autoimmune Diseases Neurologic Autoimmune Diseases C0751871 C8362 Autoimmune Diseases of the Nervous System [Disease/Finding] Demyelinating Autoimmune Diseases, CNS M0328372 D020278 Conditions characterized by loss or dysfunction of myelin (see MYELIN SHEATH) in the brain, spinal cord, or optic nerves secondary to autoimmune mediated processes. This may take the form of a humoral or cellular immune response directed toward myelin or OLIGODENDROGLIA associated autoantigens. Demyelinating Autoimmune Diseases, CNS N0000004095 989466 Autoimmune Demyelinating Diseases, CNS Autoimmune Demyelinating Diseases, Central Nervous System Autoimmune Demyelinating Disorders, CNS CNS Autoimmune Demyelinating Disorders CNS Demyelinating Autoimmune Diseases Demyelinating Autoimmune Diseases, Central Nervous System Demyelinating Autoimmune Disorders, CNS Demyelinating Disease, Autoimmune, CNS C0751873 C8368 Demyelinating Autoimmune Diseases, CNS [Disease/Finding] Neuromuscular Junction Diseases M0328288 D020511 Conditions characterized by impaired transmission of impulses at the NEUROMUSCULAR JUNCTION. This may result from disorders that affect receptor function, pre- or postsynaptic membrane function, or ACETYLCHOLINESTERASE activity. The majority of diseases in this category are associated with autoimmune, toxic, or inherited conditions. Neuromuscular Junction Diseases N0000004153 984412 128213006 Neuromuscular Junction Disorders Neuromuscular Transmission Disorders C0751950 C8484 Neuromuscular Junction Diseases [Disease/Finding] Parkinsonian Disorders M0328250 D020734 A group of disorders which feature impaired motor control characterized by bradykinesia, MUSCLE RIGIDITY; TREMOR; and postural instability. Parkinsonian diseases are generally divided into primary parkinsonism (see PARKINSON DISEASE), secondary parkinsonism (see PARKINSON DISEASE, SECONDARY) and inherited forms. These conditions are associated with dysfunction of dopaminergic or closely related motor integration neuronal pathways in the BASAL GANGLIA. Parkinsonian Disorders N0000004168 987649 32798002 Parkinsonian Diseases Parkinsonian Syndrome Parkinsonian Syndromes Parkinsonism C0242422 C8514 Parkinsonian Disorders [Disease/Finding] Brain Diseases, Metabolic, Inborn M0328165 D020739 Brain disorders resulting from inborn metabolic errors, primarily from enzymatic defects which lead to substrate accumulation, product reduction, or increase in toxic metabolites through alternate pathways. The majority of these conditions are familial, however spontaneous mutation may also occur in utero. Brain Diseases, Metabolic, Inborn N0000004169 1022797 Brain Syndrome, Metabolic, Inborn Encephalopathies, Metabolic, Inborn Inborn Errors of Metabolism, Brain Inborn Metabolic Brain Diseases Inborn Metabolic Brain Disorders Inborn Metabolic Disorders, Brain Metabolic Brain Diseases, Inborn Metabolic Brain Syndrome, Inborn Metabolic Diseases, Inborn, Brain C0752109 C8516 Brain Diseases, Metabolic, Inborn [Disease/Finding] Central Nervous System Viral Diseases M0328064 D020805 Viral infections of the brain, spinal cord, meninges, or perimeningeal spaces. Central Nervous System Viral Diseases N0000004195 1025144 302810003 Central Nervous System Viral Infections Infections, CNS, Viral Infections, Viral CNS Viral Diseases, Central Nervous System Viral Infections, Central Nervous System C0348165 C8568 Central Nervous System Viral Diseases [Disease/Finding] Urological Manifestations M0328644 D020924 Clinical disturbances of the urinary system. Urological Manifestations N0000004224 988624 C0752303 C8626 Urological Manifestations [Disease/Finding] Carcinoma, Pancreatic Ductal M0352972 D021441 Carcinoma that arises from the PANCREATIC DUCTS. It accounts for the majority of cancers derived from the PANCREAS. Carcinoma, Pancreatic Ductal N0000004241 985550 Carcinoma, Ductal, Pancreatic Duct-Cell Carcinoma of the Pancreas Duct-Cell Carcinoma, Pancreas Ductal Carcinoma of the Pancreas Pancreatic Duct Cell Carcinoma Pancreatic Ductal Carcinoma C0887833 C8660 Carcinoma, Pancreatic Ductal [Disease/Finding] mycophenolate mofetil M0174120 C063008 mycophenolate mofetil N0000005137 68149 mycophenolate mofetil mycophenolic acid morpholinoethyl ester C0209368 C17504 mycophenolate mofetil [Chemical/Ingredient] Methylprednisolone M0013662 D008775 A PREDNISOLONE derivative with similar anti-inflammatory action. Methylprednisolone N0000005719 6902 Methylprednisolone 6-Methylprednisolone Metipred Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-6-methyl-, (6alpha,11beta)- C0025815 C21782 Methylprednisolone [Chemical/Ingredient] Proteins M0017890 D011506 Linear POLYPEPTIDES that are synthesized on RIBOSOMES and may be further modified, crosslinked, cleaved, or assembled into complex proteins with several subunits. The specific sequence of AMINO ACIDS determines the shape the polypeptide will take, during PROTEIN FOLDING, and the function of the protein. Proteins N0000005817 8859 Proteins C0033684 C21978 Proteins [Chemical/Ingredient] Amodiaquine M0001005 D000655 A 4-aminoquinoline compound with anti-inflammatory properties. Amodiaquine N0000005832 720 Amodiaquine Amodiachin Amodiaquin Phenol, 4-((7-chloro-4-quinolinyl)amino)-2-((diethylamino)methyl)- C0002641 C22008 Amodiaquine [Chemical/Ingredient] Phenazopyridine M0016493 D010621 A local anesthetic that has been used in urinary tract disorders. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. Phenazopyridine N0000005854 8120 Phenazopyridine 2,6-Pyridinediamine, 3-(phenylazo)- C0031379 C22052 Phenazopyridine [Chemical/Ingredient] Ribavirin M0019062 D012254 A nucleoside antimetabolite antiviral agent that blocks nucleic acid synthesis and is used against both RNA and DNA viruses. Ribavirin N0000005892 9344 Ribavirin 1H-1,2,4-Triazole-3-carboxamide, 1-beta-D-ribofuranosyl- Ribovirin Tribavirin C0035525 C22128 Ribavirin [Chemical/Ingredient] Digitoxin M0006383 D004074 A cardiac glycoside sometimes used in place of DIGOXIN. It has a longer half-life than digoxin; toxic effects, which are similar to those of digoxin, are longer lasting. (From Martindale, The Extra Pharmacopoeia, 30th ed, p665) Digitoxin N0000005895 3403 Digitoxin Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)- C0012258 C22134 Digitoxin [Chemical/Ingredient] Progesterone M0017672 D011374 The major progestational steroid that is secreted primarily by the CORPUS LUTEUM and the PLACENTA. Progesterone acts on the UTERUS, the MAMMARY GLANDS and the BRAIN. It is required in EMBRYO IMPLANTATION; PREGNANCY maintenance, and the development of mammary tissue for MILK production. Progesterone, converted from PREGNENOLONE, also serves as an intermediate in the biosynthesis of GONADAL STEROID HORMONES and adrenal CORTICOSTEROIDS. Progesterone N0000005934 8727 Progesterone Pregn-4-ene-3,20-dione Pregnenedione C0033308 C22212 Progesterone [Chemical/Ingredient] Dihydroergotamine M0006401 D004087 A 9,10alpha-dihydro derivative of ERGOTAMINE. It is used as a vasoconstrictor, specifically for the therapy of MIGRAINE DISORDERS. Dihydroergotamine N0000005941 3418 Dihydroergotamine Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha,10alpha)- C0012291 C22226 Dihydroergotamine [Chemical/Ingredient] Triazolam M0021910 D014229 A short-acting benzodiazepine used in the treatment of insomnia. Some countries temporarily withdrew triazolam from the market because of concerns about adverse reactions, mostly psychological, associated with higher dose ranges. Its use at lower doses with appropriate care and labeling has been reaffirmed by the FDA and most other countries. Triazolam N0000006001 10767 Triazolam 4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(2-chlorophenyl)-1-methyl- C0040879 C22346 Triazolam [Chemical/Ingredient] Promethazine M0017706 D011398 A phenothiazine derivative with histamine H1-blocking, antimuscarinic, and sedative properties. It is used as an antiallergic, in pruritus, for motion sickness and sedation, and also in animals. Promethazine N0000006007 8745 Promethazine 10H-Phenothiazine-10-ethanamine, N,N,alpha-trimethyl- Proazamine Prometazin C0033405 C22358 Promethazine [Chemical/Ingredient] Rimantadine M0019119 D012299 An RNA synthesis inhibitor that is used as an antiviral agent in the prophylaxis and treatment of influenza. Rimantadine N0000006040 9386 Rimantadine Remantadine Riamantadine Tricyclo(3.3.1.13,7)decane-1-methanamine, alpha-methyl- C0035629 C22424 Rimantadine [Chemical/Ingredient] Pimozide M0016871 D010868 A diphenylbutylpiperidine that is effective as an antipsychotic agent and as an alternative to HALOPERIDOL for the suppression of vocal and motor tics in patients with Tourette syndrome. Although the precise mechanism of action is unknown, blockade of postsynaptic dopamine receptors has been postulated. (From AMA Drug Evaluations Annual, 1994, p403) Pimozide N0000006115 8331 Pimozide 2H-Benzimidazol-2-one, 1-(1-(4,4-bis(4-fluorophenyl)butyl)-4-piperidinyl)-1,3-dihydro- C0031935 C22574 Pimozide [Chemical/Ingredient] Triflupromazine M0021962 D014273 A phenothiazine used as an antipsychotic agent and as an antiemetic. Triflupromazine N0000006126 10805 Triflupromazine 10H-Phenothiazine-10-propanamine, N,N-dimethyl-2-(trifluoromethyl)- Fluopromazine Trifluopromazine C0040989 C22596 Triflupromazine [Chemical/Ingredient] Emetine M0007281 D004640 The principal alkaloid of ipecac, from the ground roots of Uragoga (or Cephaelis) ipecacuanha or U. acuminata, of the Rubiaceae. It is used as an amebicide in many different preparations and may cause serious cardiac, hepatic, or renal damage and violent diarrhea and vomiting. Emetine inhibits protein synthesis in EUKARYOTIC CELLS but not PROKARYOTIC CELLS. Emetine N0000006145 3820 Emetine Emetan, 6',7',10,11-tetramethoxy- Ipecine Methylcephaeline C0013974 C22634 Emetine [Chemical/Ingredient] Lipids M0012553 D008055 A generic term for fats and lipoids, the alcohol-ether-soluble constituents of protoplasm, which are insoluble in water. They comprise the fats, fatty oils, essential oils, waxes, phospholipids, glycolipids, sulfolipids, aminolipids, chromolipids (lipochromes), and fatty acids. (Grant & Hackh's Chemical Dictionary, 5th ed) Lipids N0000006185 6411 C0023779 C22714 Lipids [Chemical/Ingredient] interferon beta-1b M0129586 C044327 interferon beta-1b N0000006215 72257 interferon beta-1b IFN-beta ser Ser(17) IFN-beta beta-IFN-1b interferon beta, Ser(17)- interferon beta, serine(17)- serine(17) interferon beta C0244713 C22776 interferon beta-1b [Chemical/Ingredient] Toremifene M0026287 D017312 A first generation selective estrogen receptor modulator (SERM). Like TAMOXIFEN, it is an estrogen agonist for bone tissue and cholesterol metabolism but is antagonistic on mammary and uterine tissue. Toremifene N0000006270 38409 Toremifene Ethanamine, 2-(4-(4-chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-, (Z)- C0076836 C22886 Toremifene [Chemical/Ingredient] Interferon Alfa-2a M0023693 D015380 A recombinant alfa interferon consisting of 165 amino acids with lysine at position 23 and histidine at position 34. It is used extensively as an antiviral and antineoplastic agent. Interferon Alfa-2a N0000006291 5879 Interferon Alfa-2a Recombinant Interferon Alfa-2a Recombinant Interferon alpha-2a C0021734 C22928 Interferon Alfa-2a [Chemical/Ingredient] Ergotamine M0007662 D004878 A vasoconstrictor found in ergot of Central Europe. It is a serotonin agonist that has been used as an oxytocic agent and in the treatment of MIGRAINE DISORDERS. Ergotamine N0000006354 4025 Ergotamine Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha)- C0014710 C23056 Ergotamine [Chemical/Ingredient] Ivermectin M0011815 D007559 A mixture of mostly avermectin H2B1a (RN 71827-03-7) with some avermectin H2B1b (RN 70209-81-3), which are macrolides from STREPTOMYCES avermitilis. It binds glutamate-gated chloride channel to cause increased permeability and hyperpolarization of nerve and muscle cells. It also interacts with other CHLORIDE CHANNELS. It is a broad spectrum antiparasitic that is active against microfilariae of ONCHOCERCA VOLVULUS but not the adult form. Ivermectin N0000006374 6069 Ivermectin C0022322 C23096 Ivermectin [Chemical/Ingredient] famciclovir M0168276 C060590 famciclovir N0000006388 68099 famciclovir 9-(4-acetoxy-3-(acetoxymethyl)but-1-yl)-2-aminopurine C0209227 C23124 famciclovir [Chemical/Ingredient] Warfarin M0022871 D014859 An anticoagulant that acts by inhibiting the synthesis of vitamin K-dependent coagulation factors. Warfarin is indicated for the prophylaxis and/or treatment of venous thrombosis and its extension, pulmonary embolism, and atrial fibrillation with embolization. It is also used as an adjunct in the prophylaxis of systemic embolism after myocardial infarction. Warfarin is also used as a rodenticide. Warfarin N0000006403 11289 Warfarin 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)- 4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one C0043031 C23154 Warfarin [Chemical/Ingredient] Mefloquine M0024162 D015767 A phospholipid-interacting antimalarial drug (ANTIMALARIALS). It is very effective against PLASMODIUM FALCIPARUM with very few side effects. Mefloquine N0000006467 6694 Mefloquine 4-Quinolinemethanol, alpha-2-piperidinyl-2,8-bis(trifluoromethyl)-, (R*,S*)-(+-)- Mephloquine C0025153 C23282 Mefloquine [Chemical/Ingredient] Niclosamide M0014827 D009534 An antihelmintic that is active against most tapeworms. (From Martindale, The Extra Pharmacopoeia, 30th ed, p48) Niclosamide N0000006489 7402 Niclosamide Benzamide, 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy- C0028017 C23326 Niclosamide [Chemical/Ingredient] gemcitabine M0158478 C056507 gemcitabine N0000006563 12574 gemcitabine 2',2'-DFDC 2',2'-difluoro-2'-deoxycytidine 2',2'-difluorodeoxycytidine 2'-deoxy-2'-difluorocytidine dFdCyd C0045093 C23474 gemcitabine [Chemical/Ingredient] Hydroxychloroquine M0010751 D006886 A chemotherapeutic agent that acts against erythrocytic forms of malarial parasites. Hydroxychloroquine appears to concentrate in food vacuoles of affected protozoa. It inhibits plasmodial heme polymerase. (From Gilman et al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 9th ed, p970) Hydroxychloroquine N0000006573 5521 Hydroxychloroquine Hydroxychlorochin Oxychlorochin Oxychloroquine ethanol, 2-((4-((7-chloro-4-quinolinyl)amino)pentyl)ethylamino)- C0020336 C23494 Hydroxychloroquine [Chemical/Ingredient] terconazole M0114183 C037815 terconazole N0000006622 37806 terconazole 1-(4-((2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-4-(1-methylethyl)piperazine C0076115 C23592 terconazole [Chemical/Ingredient] Prednisolone M0017460 D011239 A glucocorticoid with the general properties of the corticosteroids. It is the drug of choice for all conditions in which routine systemic corticosteroid therapy is indicated, except adrenal deficiency states. Prednisolone N0000006669 8638 prednisolone Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-, (11beta)- C0032950 C23686 Prednisolone [Chemical/Ingredient] Midazolam M0013843 D008874 A short-acting hypnotic-sedative drug with anxiolytic and amnestic properties. It is used in dentistry, cardiac surgery, endoscopic procedures, as preanesthetic medication, and as an adjunct to local anesthesia. The short duration and cardiorespiratory stability makes it useful in poor-risk, elderly, and cardiac patients. It is water-soluble at pH less than 4 and lipid-soluble at physiological pH. Midazolam N0000006704 6960 Midazolam 4H-Imidazo(1,5-a)(1,4)benzodiazepine, 8-chloro-6-(2-fluorophenyl)-1-methyl- C0026056 C23756 Midazolam [Chemical/Ingredient] Interferon-alpha M0025711 D016898 One of the type I interferons produced by peripheral blood leukocytes or lymphoblastoid cells. In addition to antiviral activity, it activates NATURAL KILLER CELLS and B-LYMPHOCYTES, and down-regulates VASCULAR ENDOTHELIAL GROWTH FACTOR expression through PI-3 KINASE and MAPK KINASES signaling pathways. Interferon-alpha N0000006710 541 Interferon-alpha Interferon Alfa Interferon, Leukocyte Interferon, Lymphoblast Interferon, Lymphoblastoid Interferon, alpha alpha-Interferon C0002199 C23768 Interferon-alpha [Chemical/Ingredient] Azithromycin M0027129 D017963 A semi-synthetic macrolide antibiotic structurally related to ERYTHROMYCIN. It has been used in the treatment of Mycobacterium avium intracellulare infections, toxoplasmosis, and cryptosporidiosis. Azithromycin N0000006752 18631 Azithromycin 1-Oxa-6-azacyclopentadecan-15-one, 13-((2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-, (2R-(2R*,3S*,4R*,5R*,8R Azythromycin C0052796 C23854 Azithromycin [Chemical/Ingredient] Yohimbine M0023104 D015016 A plant alkaloid with alpha-2-adrenergic blocking activity. Yohimbine has been used as a mydriatic in the treatment of ERECTILE DYSFUNCTION. Yohimbine N0000006817 220982 Yohimbe Preparation Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16alpha,17alpha)- C0724441 C23984 Yohimbine [Chemical/Ingredient] Fatty Acids M0008265 D005227 Organic, monobasic acids derived from hydrocarbons by the equivalent of oxidation of a methyl group to an alcohol, aldehyde, and then acid. Fatty acids are saturated and unsaturated (FATTY ACIDS, UNSATURATED). (Grant & Hackh's Chemical Dictionary, 5th ed) Fatty Acids N0000006847 4297 C0015684 C24044 Fatty Acids [Chemical/Ingredient] Chlorpromazine M0004198 D002746 The prototypical phenothiazine antipsychotic drug. Like the other drugs in this class chlorpromazine's antipsychotic actions are thought to be due to long-term adaptation by the brain to blocking DOPAMINE RECEPTORS. Chlorpromazine has several other actions and therapeutic uses, including as an antiemetic and in the treatment of intractable hiccup. Chlorpromazine N0000006947 2403 Chlorpromazine 10H-Phenothiazine-10-propanamine, 2-chloro-N,N-dimethyl- C0008286 C24244 Chlorpromazine [Chemical/Ingredient] Flecainide M0008556 D005424 A potent anti-arrhythmia agent, effective in a wide range of ventricular and atrial arrhythmias and tachycardias. Paradoxically, however, in myocardial infarct patients with either symptomatic or asymptomatic arrhythmia, flecainide exacerbates the arrhythmia and is not recommended for use in these patients. Flecainide N0000006966 4441 Flecainide Benzamide, N-(2-piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)- C0016229 C24282 Flecainide [Chemical/Ingredient] Cetylpyridinium M0003973 D002594 Cationic bactericidal surfactant used as a topical antiseptic for skin, wounds, mucous membranes, instruments, etc.; and also as a component in mouthwash and lozenges. Cetylpyridinium N0000006978 2286 Cetylpyridinium Cetylpyridium Hexadecylpyridinium Pyridinium, 1-hexadecyl- C0007906 C24306 Cetylpyridinium [Chemical/Ingredient] Tamoxifen M0021024 D013629 One of the SELECTIVE ESTROGEN RECEPTOR MODULATORS with tissue-specific activities. Tamoxifen acts as an anti-estrogen (inhibiting agent) in the mammary tissue, but as an estrogen (stimulating agent) in cholesterol metabolism, bone density, and cell proliferation in the ENDOMETRIUM. Tamoxifen N0000007041 10324 Tamoxifen Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-, (Z)- C0039286 C24432 Tamoxifen [Chemical/Ingredient] Loperamide M0012692 D008139 One of the long-acting synthetic ANTIDIARRHEALS; it is not significantly absorbed from the gut, and has no effect on the adrenergic system or central nervous system, but may antagonize histamine and interfere with acetylcholine release locally. Loperamide N0000007084 6468 Loperamide 1-Piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-alpha,alpha-diphenyl- C0023992 C24520 Loperamide [Chemical/Ingredient] Lovastatin M0012707 D008148 A fungal metabolite isolated from cultures of Aspergillus terreus. The compound is a potent anticholesteremic agent. It inhibits 3-hydroxy-3-methylglutaryl coenzyme A reductase (HYDROXYMETHYLGLUTARYL COA REDUCTASES), which is the rate-limiting enzyme in cholesterol biosynthesis. It also stimulates the production of low-density lipoprotein receptors in the liver. Lovastatin N0000007106 6472 Lovastatin 6-Methylcompactin Butanoic acid, 2-methyl-, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1S-(1alpha(R*),3alpha,7beta,8beta(2S*,4S*),8abeta))- Mevinolin Monacolin K C0024027 C24564 Lovastatin [Chemical/Ingredient] Fluphenazine M0008641 D005476 A phenothiazine used in the treatment of PSYCHOSES. Its properties and uses are generally similar to those of CHLORPROMAZINE. Fluphenazine N0000007109 4496 Fluphenazine 1-Piperazineethanol, 4-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)- Flufenazin C0016368 C24570 Fluphenazine [Chemical/Ingredient] Erythromycin M0007715 D004917 A bacteriostatic antibiotic macrolide produced by Streptomyces erythreus. Erythromycin A is considered its major active component. In sensitive organisms, it inhibits protein synthesis by binding to 50S ribosomal subunits. This binding process inhibits peptidyl transferase activity and interferes with translocation of amino acids during translation and assembly of proteins. Erythromycin N0000007133 4053 Erythromycin Erythromycin A C0014806 C24618 Erythromycin [Chemical/Ingredient] Thiethylperazine M0021336 D013847 A dopamine antagonist that is particularly useful in treating the nausea and vomiting associated with anesthesia, mildly emetic cancer chemotherapy agents, radiation therapy, and toxins. This piperazine phenothiazine does not prevent vertigo or motion sickness. (From AMA Drug Evaluations Annual, 1994, p457) Thiethylperazine N0000007176 10471 Thiethylperazine 10H-Phenothiazine, 2-(ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)- Novartis Brand of Thiethlperazine C0039865 C24704 Thiethylperazine [Chemical/Ingredient] Clomipramine M0004598 D002997 A tricyclic antidepressant similar to IMIPRAMINE that selectively inhibits the uptake of serotonin in the brain. It is readily absorbed from the gastrointestinal tract and demethylated in the liver to form its primary active metabolite, desmethylclomipramine. Clomipramine N0000007182 2597 Clomipramine 5H-Dibenz(b,f)azepine-5-propanamine, 3-chloro-10,11-dihydro-N,N-dimethyl- Chlomipramine Chlorimipramine C0009010 C24716 Clomipramine [Chemical/Ingredient] Hexachlorophene M0010306 D006582 A chlorinated bisphenol antiseptic with a bacteriostatic action against Gram-positive organisms, but much less effective against Gram-negative organisms. It is mainly used in soaps and creams and is an ingredient of various preparations used for skin disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p797) Hexachlorophene N0000007260 5293 Hexachlorophene Hexachlorophane Phenol, 2,2'-methylenebis(3,4,6-trichloro)- C0019435 C24872 Hexachlorophene [Chemical/Ingredient] penciclovir M0151646 C053539 penciclovir N0000007265 59839 penciclovir 9-(4-hydroxy-3-hydroxymethylbut-1-yl)guanine C0164815 C24882 penciclovir [Chemical/Ingredient] Acyclovir M0000326 D000212 A GUANOSINE analog that acts as an antimetabolite. Viruses are especially susceptible. Used especially against herpes. Acyclovir N0000007269 281 Acyclovir 6H-Purin-6-one, 2-amino-1,9-dihydro-9-((2-hydroxyethoxy)methyl)- 9-((2-Hydroxyethoxy)methyl)guanine Aciclovir Acycloguanosine C0001367 C24890 Acyclovir [Chemical/Ingredient] Thiothixene M0021384 D013888 A thioxanthine used as an antipsychotic agent. Its effects are similar to the phenothiazine antipsychotics. Thiothixene N0000007308 10510 Thiothixene 9H-Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)- Tiotixene C0039955 C24968 Thiothixene [Chemical/Ingredient] Adenine M0000347 D000225 A purine base and a fundamental unit of ADENINE NUCLEOTIDES. Adenine N0000007309 290 Adenine 1H-Purin-6-amine Vitamin B 4 C0001407 C24970 Adenine [Chemical/Ingredient] Cyclosporine M0025279 D016572 A cyclic undecapeptide from an extract of soil fungi. It is a powerful immunosupressant with a specific action on T-lymphocytes. It is used for the prophylaxis of graft rejection in organ and tissue transplantation. (From Martindale, The Extra Pharmacopoeia, 30th ed). Cyclosporine N0000007346 3008 Cyclosporine Ciclosporin Cyclosporin Cyclosporin A Cyclosporine A C0010592 C25044 Cyclosporine [Chemical/Ingredient] Astemizole M0025303 D016589 A long-acting, non-sedative antihistaminic used in the treatment of seasonal allergic rhinitis, asthma, allergic conjunctivitis, and chronic idiopathic urticaria. The drug is well tolerated and has no anticholinergic side effects. Astemizole N0000007383 42328 Astemizole 1H-Benzimidazol-2-amine, 1-((4-fluorophenyl)methyl)-N-(1-(2-(4-methoxyphenyl)ethyl)-4-piperidinyl)- C0085170 C25118 Astemizole [Chemical/Ingredient] Terfenadine M0025307 D016593 A selective histamine H1-receptor antagonist devoid of central nervous system depressant activity. The drug was used for ALLERGY but withdrawn due to causing LONG QT SYNDROME. Terfenadine N0000007398 42330 Terfenadine 1-Piperidinebutanol, alpha-(4-(1,1-dimethylethyl)phenyl)-4-(hydroxydiphenylmethyl)- Terfenidine alpha-(4-(1,1-Dimethylethyl)phenyl)-4-(hydroxydiphenylmethyl)-1-piperdinebutanol C0085173 C25148 Terfenadine [Chemical/Ingredient] Methylergonovine M0013636 D008755 A homolog of ERGONOVINE containing one more CH2 group. (Merck Index, 11th ed) Methylergonovine N0000007462 6883 Methylergonovine Ergoline-8-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-6-methyl-, (8beta(S))- Methylergobasin Methylergometrin Methylergometrine C0025760 C25276 Methylergonovine [Chemical/Ingredient] Benzamides M0002327 D001549 BENZOIC ACID amides. Benzamides N0000007520 1381 C0005029 C25396 Benzamides [Chemical/Ingredient] Benzazepines M0002330 D001552 Compounds with BENZENE fused to AZEPINES. Benzazepines N0000007524 1384 C0005034 C25404 Benzazepines [Chemical/Ingredient] Benzhydryl Compounds M0002345 D001559 Compounds which contain the methyl radical substituted with two benzene rings. Permitted are any substituents, but ring fusion to any of the benzene rings is not allowed. Benzhydryl Compounds N0000007528 1392 Diphenylmethyl Compounds C0005046 C25412 Benzhydryl Compounds [Chemical/Ingredient] Digitalis Glycosides M0006379 D004071 Glycosides from plants of the genus DIGITALIS. Some of these are useful as cardiotonic and anti-arrhythmia agents. Included also are semi-synthetic derivatives of the naturally occurring glycosides. The term has sometimes been used more broadly to include all CARDIAC GLYCOSIDES, but here is restricted to those related to Digitalis. Digitalis Glycosides N0000007534 3400 C0012253 C25424 Digitalis Glycosides [Chemical/Ingredient] Phenols M0016520 D010636 Phenols N0000007540 8140 Carbol C0031428 C25436 Phenols [Chemical/Ingredient] Benzodiazepines M0002356 D001569 A group of two-ring heterocyclic compounds consisting of a benzene ring fused to a diazepine ring. Benzodiazepines N0000007542 1402 Benzodiazepine Benzodiazepine Compounds C0005064 C25440 Benzodiazepines [Chemical/Ingredient] Cardenolides M0003448 D002298 C(23)-steroids with methyl groups at C-10 and C-13 and a five-membered lactone at C-17. They are aglycone constituents of CARDIAC GLYCOSIDES and must have at least one double bond in the molecule. The class includes cardadienolides and cardatrienolides. Members include DIGITOXIN and DIGOXIN and their derivatives and the STROPHANTHINS. Cardenolides N0000007543 2078 C0007143 C25442 Cardenolides [Chemical/Ingredient] Phenothiazines M0016525 D010640 Compounds containing dibenzo-1,4-thiazine. Some of them are neuroactive. Phenothiazines N0000007544 8146 C0031436 C25444 Phenothiazines [Chemical/Ingredient] Benzofurans M0002359 D001572 Compounds that contain a BENZENE ring fused to a furan ring. Benzofurans N0000007548 1405 Coumarones C0005068 C25452 Benzofurans [Chemical/Ingredient] Benzopyrans M0002367 D001578 Compounds with a core of fused benzo-pyran rings. Benzopyrans N0000007553 1411 Chromenes C0005078 C25462 Benzopyrans [Chemical/Ingredient] Benztropine M0002383 D001590 A centrally active muscarinic antagonist that has been used in the symptomatic treatment of PARKINSON DISEASE. Benztropine also inhibits the uptake of dopamine. Benztropine N0000007558 1424 Benztropine 8-Azabicyclo(3.2.1)octane, 3-(diphenylmethoxy)-8-methyl-, endo- Benzatropine C0005098 C25472 Benztropine [Chemical/Ingredient] Triazoles M0021911 D014230 Triazoles N0000007567 10768 C0040880 C25490 Triazoles [Chemical/Ingredient] Pyrazoles M0018226 D011720 Azoles of two nitrogens at the 1,2 positions, next to each other, in contrast with IMIDAZOLES in which they are at the 1,3 positions. Pyrazoles N0000007569 8989 C0034242 C25494 Pyrazoles [Chemical/Ingredient] Pyridinium Compounds M0018234 D011726 Pyridinium Compounds N0000007571 8996 C0034256 C25498 Pyridinium Compounds [Chemical/Ingredient] Pyrimidines M0018260 D011743 A family of 6-membered heterocyclic compounds occurring in nature in a wide variety of forms. They include several nucleic acid constituents (CYTOSINE; THYMINE; and URACIL) and form the basic structure of the barbiturates. Pyrimidines N0000007587 9015 C0034289 C25530 Pyrimidines [Chemical/Ingredient] Pyrimidinones M0018261 D011744 Pyrimidinones N0000007588 9016 C0034290 C25532 Pyrimidinones [Chemical/Ingredient] Interferon Type I, Recombinant M0023692 D015379 A type I interferon with antiviral and antineoplastic activity produced by recombinant DNA technology. It can be a mixture of alpha and beta interferons. Interferon Type I, Recombinant N0000007612 5878 C0021733 C25584 Interferon Type I, Recombinant [Chemical/Ingredient] Interferon Type I M0011489 D007370 Interferon secreted by leukocytes, fibroblasts, or lymphoblasts in response to viruses or interferon inducers other than mitogens, antigens, or allo-antigens. They include alpha- and beta-interferons (INTERFERON-ALPHA and INTERFERON-BETA). Interferon Type I N0000007614 5884 Interferons Type I Type I Interferon Type I Interferons C0021743 C25588 Interferon Type I [Chemical/Ingredient] Ergolines M0007652 D004873 A series of structurally-related alkaloids that contain the ergoline backbone structure. Ergolines N0000007618 4020 C0014699 C25596 Ergolines [Chemical/Ingredient] Ergonovine M0007653 D004874 An ergot alkaloid (ERGOT ALKALOIDS) with uterine and VASCULAR SMOOTH MUSCLE contractile properties. Ergonovine N0000007619 4021 Ergonovine Ergobasin Ergoline-8-carboxamide, 9,10-didehydro-N-(2-hydroxy-1-methylethyl)-6-methyl-, (8beta(S))- Ergometrin Ergometrine C0014704 C25598 Ergonovine [Chemical/Ingredient] Ergot Alkaloids M0007656 D004876 Alkaloids originally isolated from the ergot fungus Claviceps purpurea (Hypocreaceae). They include compounds that are structurally related to ergoline (ERGOLINES) and ergotamine (ERGOTAMINES). Many of the ergot alkaloids act as alpha-adrenergic antagonists. Ergot Alkaloids N0000007620 4023 Ergot Alkaloids Clavine Alkaloids Ergots C0014707 C25600 Ergot Alkaloids [Chemical/Ingredient] Mycophenolic Acid M0014304 D009173 An antibiotic substance derived from Penicillium stoloniferum, and related species. It blocks de novo biosynthesis of purine nucleotides by inhibition of the enzyme inosine monophosphate dehydrogenase. Mycophenolic acid is important because of its selective effects on the immune system. It prevents the proliferation of T-cells, lymphocytes, and the formation of antibodies from B-cells. It also may inhibit recruitment of leukocytes to inflammatory sites. (From Gilman et al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 9th ed, p1301) Mycophenolic Acid N0000007622 7145 Mycophenolic Acid -Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (E)- C0026933 C25604 Mycophenolic Acid [Chemical/Ingredient] Acids, Acyclic M0000221 D000144 Carboxylic acids that have open-chain molecular structures as opposed to ring-shaped structures. Acids, Acyclic N0000007627 231 Acyclic Acids C0001129 C25614 Acids, Acyclic [Chemical/Ingredient] Interferon-beta M0025715 D016899 One of the type I interferons produced by fibroblasts in response to stimulation by live or inactivated virus or by double-stranded RNA. It is a cytokine with antiviral, antiproliferative, and immunomodulating activity. Interferon-beta N0000007668 4381 Interferon-beta Interferon, Fibroblast Interferon, beta beta-Interferon C0015980 C25696 Interferon-beta [Chemical/Ingredient] Propiophenones M0017764 D011427 Propiophenones N0000007679 8780 C0033483 C25718 Propiophenones [Chemical/Ingredient] Propylamines M0017781 D011437 Propylamines N0000007691 8790 C0033504 C25742 Propylamines [Chemical/Ingredient] Benzoic Acids M0029896 D020185 Acids, salts, and derivatives of BENZOIC ACID. Benzoic Acids N0000007692 155099 C0600423 C25744 Benzoic Acids [Chemical/Ingredient] Quinolines M0018350 D011804 Quinolines N0000007731 9077 C0034424 C25822 Quinolines [Chemical/Ingredient] Chlorophenols M0004174 D002733 Phenols substituted with one or more chlorine atoms in any position. Chlorophenols N0000007732 2387 Hydroxychlorobenzenes C0008257 C25824 Chlorophenols [Chemical/Ingredient] Stilbenes M0020537 D013267 Organic compounds that contain 1,2-diphenylethylene as a functional group. Stilbenes N0000007736 10081 C0038333 C25832 Stilbenes [Chemical/Ingredient] Chloroquine M0004182 D002738 The prototypical antimalarial agent with a mechanism that is not well understood. It has also been used to treat rheumatoid arthritis, systemic lupus erythematosus, and in the systemic therapy of amebic liver abscesses. Chloroquine N0000007737 2393 Chloroquine 1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl- Chingamin Chlorochin Khingamin C0008269 C25834 Chloroquine [Chemical/Ingredient] Quinuclidines M0018359 D011812 Quinuclidines N0000007740 9086 C0034439 C25840 Quinuclidines [Chemical/Ingredient] Tropanes M0022031 D014326 N-methyl-8-azabicyclo[3.2.1]octanes best known for the ones found in PLANTS. Tropanes N0000007744 10866 C0041177 C25848 Tropanes [Chemical/Ingredient] 2-Aminopurine M0023189 D015075 A purine that is an isomer of ADENINE (6-aminopurine). 2-Aminopurine N0000007749 37 1H-Purin-2-amine C0000263 C25858 2-Aminopurine [Chemical/Ingredient] Deoxycytidine M0005997 D003841 Deoxycytidine N0000007762 3195 CDR Cytidine, 2'-deoxy- Cytosine Deoxyribonucleoside Cytosine Deoxyriboside C0011485 C25884 Deoxycytidine [Chemical/Ingredient] Deoxyribonucleosides M0006016 D003853 A purine or pyrimidine base bonded to DEOXYRIBOSE. Deoxyribonucleosides N0000007768 3215 C0011528 C25896 Deoxyribonucleosides [Chemical/Ingredient] Adamantane M0000336 D000218 A tricyclo bridged hydrocarbon. Adamantane N0000007793 287 Diamantane Tricyclo(3.3.1.1(3,7))decane C0001392 C25946 Adamantane [Chemical/Ingredient] Naphthalenes M0014459 D009281 Two-ring crystalline hydrocarbons isolated from coal tar. They are used as intermediates in chemical synthesis, as insect repellents, fungicides, lubricants, preservatives, and, formerly, as topical antiseptics. Naphthalenes N0000007809 7251 C0027378 C25978 Naphthalenes [Chemical/Ingredient] Bicyclo Compounds, Heterocyclic M0028488 D019086 A class of saturated compounds consisting of two rings only, having two or more atoms in common, containing at least one hetero atom, and that take the name of an open chain hydrocarbon containing the same total number of atoms. (From Riguady et al., Nomenclature of Organic Chemistry, 1979, p31) Bicyclo Compounds, Heterocyclic N0000007813 82186 Bicyclic Heterocyclic Compounds Heterocyclic Bicyclo Compounds Heterocyclic Cpds, Bicyclic C0282650 C25986 Bicyclo Compounds, Heterocyclic [Chemical/Ingredient] Aminopyridines M0000964 D000631 Pyridines substituted in any position with an amino group. May be hydrogenated, but must retain at least one double bond. Aminopyridines N0000007862 694 C0002585 C26084 Aminopyridines [Chemical/Ingredient] Aminoquinolines M0000967 D000634 Quinolines substituted in any position by one or more amino groups. Aminoquinolines N0000007864 697 C0002588 C26088 Aminoquinolines [Chemical/Ingredient] Glycopeptides M0009481 D006020 Proteins which contain carbohydrate groups attached covalently to the polypeptide chain. The protein moiety is the predominant group with the carbohydrate making up only a small percentage of the total weight. Glycopeptides N0000007889 4944 C0017953 C26138 Glycopeptides [Chemical/Ingredient] Ribonucleosides M0019074 D012263 Nucleosides in which the purine or pyrimidine base is combined with ribose. (Dorland, 28th ed) Ribonucleosides N0000007894 9356 C0035546 C26148 Ribonucleosides [Chemical/Ingredient] Cycloparaffins M0005477 D003516 Alicyclic hydrocarbons in which three or more of the carbon atoms in each molecule are united in a ring structure and each of the ring carbon atoms is joined to two hydrogen atoms or alkyl groups. The simplest members are cyclopropane (C3H6), cyclobutane (C4H8), cyclohexane (C6H12), and derivatives of these such as methylcyclohexane (C6H11CH3). (From Sax, et al., Hawley's Condensed Chemical Dictionary, 11th ed) Cycloparaffins N0000007896 2997 Cyclic Olefins Cycloalkanes C0010578 C26152 Cycloparaffins [Chemical/Ingredient] Cyclosporins M0005493 D003524 A group of closely related cyclic undecapeptides from the fungi Trichoderma polysporum and Cylindocarpon lucidum. They have some antineoplastic and antifungal action and significant immunosuppressive effects. Cyclosporins have been proposed as adjuvants in tissue and organ transplantation to suppress graft rejection. Cyclosporins N0000007903 3009 Cyclosporines C0010594 C26166 Cyclosporins [Chemical/Ingredient] 4-Hydroxycoumarins M0023241 D015110 Substances found in many plants, containing the 4-hydroxycoumarin radical. They interfere with vitamin K and the blood clotting mechanism, are tightly protein-bound, inhibit mitochondrial and microsomal enzymes, and are used as oral anticoagulants. 4-Hydroxycoumarins N0000007905 82 C0000506 C26170 4-Hydroxycoumarins [Chemical/Ingredient] Cytidine M0005567 D003562 A pyrimidine nucleoside that is composed of the base CYTOSINE linked to the five-carbon sugar D-RIBOSE. Cytidine N0000007916 3042 Cytosine Ribonucleoside Cytosine Riboside C0010715 C26194 Cytidine [Chemical/Ingredient] Piperazines M0016884 D010879 Piperazines N0000007927 8341 C0031958 C26216 Piperazines [Chemical/Ingredient] Recombinant Proteins M0018641 D011994 Proteins prepared by recombinant DNA technology. Recombinant Proteins N0000007956 9218 Biosynthetic Proteins Proteins, Biosynthetic C0034861 C26276 Recombinant Proteins [Chemical/Ingredient] Isoquinolines M0011785 D007546 A group of compounds with the heterocyclic ring structure of benzo(c)pyridine. The ring structure is characteristic of the group of opium alkaloids such as papaverine. (From Stedman, 25th ed) Isoquinolines N0000007960 6056 C0022248 C26284 Isoquinolines [Chemical/Ingredient] Dibenzazepines M0006249 D003984 Compounds with two BENZENE rings fused to AZEPINES. Dibenzazepines N0000007962 3331 C0012029 C26288 Dibenzazepines [Chemical/Ingredient] Hydrazines M0010683 D006834 Hydrazines N0000007972 5473 C0020233 C26308 Hydrazines [Chemical/Ingredient] Hydrocarbons, Chlorinated M0010693 D006843 Hydrocarbon compounds with one or more of the hydrogens replaced by CHLORINE. Hydrocarbons, Chlorinated N0000007975 5481 Chlorinated Hydrocarbons Chlorine Compounds, Organic Organochlorine Compounds C0020247 C26314 Hydrocarbons, Chlorinated [Chemical/Ingredient] Hydrocarbons, Halogenated M0010696 D006846 Hydrocarbons, Halogenated N0000007977 5484 Halogenated Hydrocarbons C0020250 C26318 Hydrocarbons, Halogenated [Chemical/Ingredient] Pregnadienes M0017468 D011245 Pregnane derivatives containing two double bonds anywhere within the ring structures. Pregnadienes N0000008001 8642 C0032959 C26366 Pregnadienes [Chemical/Ingredient] Pregnadienetriols M0017469 D011246 Doubly unsaturated pregnane derivatives substituted with three hydroxy groups anywhere within the ring structure or side chains. Pregnadienetriols N0000008002 8643 Trihydroxypregnadienes C0032960 C26368 Pregnadienetriols [Chemical/Ingredient] Pregnenediones M0017514 D011282 Unsaturated pregnane derivatives containing two keto groups on side chains or ring structures. Pregnenediones N0000008024 8665 Diketopregnenes Dioxopregnenes C0033013 C26412 Pregnenediones [Chemical/Ingredient] Pregnenes M0017515 D011283 Unsaturated derivatives of PREGNANES. Pregnenes N0000008025 8666 C0033014 C26414 Pregnenes [Chemical/Ingredient] Guanine M0009679 D006147 Guanine N0000008039 5039 6H-Purin-6-one, 2-amino-1,7-dihydro- C0018321 C26442 Guanine [Chemical/Ingredient] Cinchona Alkaloids M0004487 D002930 Alkaloids extracted from various species of Cinchona. Cinchona Alkaloids N0000008058 2545 C0008792 C26480 Cinchona Alkaloids [Chemical/Ingredient] Thiazoles M0021333 D013844 Thiazoles N0000008087 10468 C0039859 C26538 Thiazoles [Chemical/Ingredient] Hydroxyprogesterones M0010776 D006908 Metabolites or derivatives of PROGESTERONE with hydroxyl group substitution at various sites. Hydroxyprogesterones N0000008102 5542 Hydroxyprogesterone C0020387 C26568 Hydroxyprogesterones [Chemical/Ingredient] Thioxanthenes M0021388 D013892 Compounds with three aromatic rings in linear arrangement with a SULFUR in the center ring. Thioxanthenes N0000008107 10516 C0039961 C26578 Thioxanthenes [Chemical/Ingredient] Ketones M0011995 D007659 Ketones N0000008109 6141 C0022634 C26582 Ketones [Chemical/Ingredient] Xanthenes M0023042 D014966 Compounds with three aromatic rings in linear arrangement with an OXYGEN in the center ring. Xanthenes N0000008115 11352 C0043313 C26594 Xanthenes [Chemical/Ingredient] Caproates M0003305 D002208 Caproates N0000008121 1988 Hexanoates C0006924 C26606 Caproates [Chemical/Ingredient] Pyrans M0018220 D011714 Pyrans N0000008141 8983 C0034234 C26646 Pyrans [Chemical/Ingredient] Coumarins M0005258 D003374 Synthetic or naturally occurring substances related to coumarin, the delta-lactone of coumarinic acid. The various coumarins have a wide range of proposed actions and uses including as ANTICOAGULANTS, pharmaceutical aids, indicators and reagents, photoreactive substances, and ANTINEOPLASTIC AGENTS. Coumarins N0000008142 2899 1,2-Benzo-Pyrones 1,2-Benzopyrones Benzopyran-2-ones Coumarines C0010207 C26648 Coumarins [Chemical/Ingredient] Benzylidene Compounds M0002394 D001597 Compounds containing the PhCH= radical. Benzylidene Compounds N0000008143 1432 C0005107 C26650 Benzylidene Compounds [Chemical/Ingredient] Pyrimidine Nucleosides M0018258 D011741 Pyrimidines with a RIBOSE attached that can be phosphorylated to PYRIMIDINE NUCLEOTIDES. Pyrimidine Nucleosides N0000008147 9013 C0034287 C26658 Pyrimidine Nucleosides [Chemical/Ingredient] Bridged Compounds M0002922 D001952 Cyclic hydrocarbons that contain multiple rings and share one or more atoms. Bridged Compounds N0000008149 1740 C0006174 C26662 Bridged Compounds [Chemical/Ingredient] Interferons M0011491 D007372 Proteins secreted by vertebrate cells in response to a wide variety of inducers. They confer resistance against many different viruses, inhibit proliferation of normal and malignant cells, impede multiplication of intracellular parasites, enhance macrophage and granulocyte phagocytosis, augment natural killer cell activity, and show several other immunomodulatory functions. Interferons N0000008154 5886 Interferon C0021747 C26672 Interferons [Chemical/Ingredient] Amines M0000913 D000588 A group of compounds derived from ammonia by substituting organic radicals for the hydrogens. (From Grant & Hackh's Chemical Dictionary, 5th ed) Amines N0000008168 823705 C0002508 C26700 Amines [Chemical/Ingredient] Bicyclo Compounds M0002469 D001643 Bicyclo Compounds N0000008171 1530 C0005378 C26706 Bicyclo Compounds [Chemical/Ingredient] Fatty Acids, Volatile M0008273 D005232 Short-chain fatty acids of up to six carbon atoms in length. They are the major end products of microbial fermentation in the ruminant digestive tract and have also been implicated in the causation of neurological diseases in humans. Fatty Acids, Volatile N0000008176 4303 Fatty Acids, Short-Chain C0015691 C26716 Fatty Acids, Volatile [Chemical/Ingredient] Chlorobenzenes M0004161 D002722 Chlorobenzenes N0000008177 2376 C0008230 C26718 Chlorobenzenes [Chemical/Ingredient] Hypoxanthines M0010953 D007042 Purine bases related to hypoxanthine, an intermediate product of uric acid synthesis and a breakdown product of adenine catabolism. Hypoxanthines N0000008183 5625 C0020691 C26730 Hypoxanthines [Chemical/Ingredient] Glycoconjugates M0009456 D006001 Carbohydrates covalently linked to a nonsugar moiety (lipids or proteins). The major glycoconjugates are glycoproteins, glycopeptides, peptidoglycans, glycolipids, and lipopolysaccharides. (From Biochemical Nomenclature and Related Documents, 2d ed; From Principles of Biochemistry, 2d ed) Glycoconjugates N0000008215 4924 C0017906 C26794 Glycoconjugates [Chemical/Ingredient] Hydrocarbons, Alicyclic M0010689 D006840 Organic compounds composed exclusively of carbon and hydrogen. Three or more carbon atoms are arranged in a cyclic structure and they possess aliphatic properties. Hydrocarbons, Alicyclic N0000008228 5478 Alicyclic Hydrocarbons C0020244 C26820 Hydrocarbons, Alicyclic [Chemical/Ingredient] Nucleosides M0015066 D009705 Purine or pyrimidine bases attached to a ribose or deoxyribose. (From King & Stansfield, A Dictionary of Genetics, 4th ed) Nucleosides N0000008235 7578 C0028621 C26834 Nucleosides [Chemical/Ingredient] Pregnanes M0017507 D011278 Saturated derivatives of the steroid pregnane. The 5-beta series includes PROGESTERONE and related hormones; the 5-alpha series includes forms generally excreted in the urine. Pregnanes N0000008242 8661 C0033006 C26848 Pregnanes [Chemical/Ingredient] Purinones M0018170 D011688 Purinones N0000008251 8953 Oxopurines C0034142 C26866 Purinones [Chemical/Ingredient] Heterocyclic Compounds, Bridged-Ring M0010291 D006572 A class of organic compounds which contain two rings that share a pair of bridgehead carbon atoms. Heterocyclic Compounds, Bridged-Ring N0000008258 5288 Bridged-Ring Heterocyclic Compounds C0019403 C26880 Heterocyclic Compounds, Bridged-Ring [Chemical/Ingredient] Heterocyclic Compounds with 4 or More Rings M0010295 D006576 A class of organic compounds containing four or more ring structures, one of which is made up of more than one kind of atom, usually carbon plus another atom. The heterocycle may be either aromatic or nonaromatic. Heterocyclic Compounds with 4 or More Rings N0000008261 5287 Heterocyclic Cpds, 4 or More Rings C0019402 C26886 Heterocyclic Compounds with 4 or More Rings [Chemical/Ingredient] Nucleic Acids, Nucleotides, and Nucleosides M0015067 D009706 Complex compounds of high molecular weight occurring in living cells. These are basically of two types, ribonucleic (RNA) and deoxyribonucleic (DNA) acids, both of which consist of nucleotides (nucleoside phosphates linked together by phosphate bridges). Nucleic Acids, Nucleotides, and Nucleosides N0000008282 7579 C0028622 C26930 Nucleic Acids, Nucleotides, and Nucleosides [Chemical/Ingredient] Acetylcholine Activity Alteration N0000008290 988978 C1371273 C26946 Acetylcholine Activity Alteration [PE] Adrenal Cortical Activity Alteration N0000008291 985815 C1371274 C26948 Adrenal Cortical Activity Alteration [PE] Breast Function Alteration N0000008316 990630 C1371304 C26998 Breast Function Alteration [PE] Breast Glandular Development Alteration N0000008317 989277 C1371303 C27000 Breast Glandular Development Alteration [PE] Carbohydrate Metabolism Alteration N0000008327 1033881 C1371294 C27020 Carbohydrate Metabolism Alteration [PE] Cardiac Contractility Alteration N0000008328 986415 C1371293 C27022 Cardiac Contractility Alteration [PE] Cardiac Rate Alteration N0000008329 985479 C2825066 C27024 Cardiac Rate Alteration [PE] Cardiac Rhythm Alteration N0000008330 988420 C1371292 C27026 Cardiac Rhythm Alteration [PE] Cardiovascular Activity Alteration N0000008331 988145 C1371291 C27028 Cardiovascular Activity Alteration [PE] Cell Membrane Alteration N0000008334 1031394 C0544958 C27034 Cell Membrane Alteration [PE] Cellular Activity Alteration N0000008337 985006 C1371483 C27040 Cellular Activity Alteration [PE] Cellular Cycle Alteration N0000008339 990947 C1371481 C27044 Cellular Cycle Alteration [PE] Cellular Degradation/Digestion Alteration N0000008341 990545 C1371479 C27048 Cellular Degradation/Digestion Alteration [PE] Cellular Growth Phase Alteration N0000008343 987428 C1371477 C27052 Cellular Growth Phase Alteration [PE] Cellular Growth Phase Arrest N0000008344 986074 C1371476 C27054 Cellular Growth Phase Arrest [PE] Cellular Motion Alteration N0000008345 988013 C1371475 C27056 Cellular Motion Alteration [PE] Cellular Structure Alteration N0000008346 990421 C1371474 C27058 Cellular Structure Alteration [PE] Cellular Synthetic Activity Alteration N0000008347 989470 C1371473 C27060 Cellular Synthetic Activity Alteration [PE] Cellular Transport Alteration N0000008350 985278 C1371312 C27066 Cellular Transport Alteration [PE] Connective Tissue Alteration N0000008373 987429 C1371315 C27112 Connective Tissue Alteration [PE] DNA Integrity Alteration N0000008379 984969 C1371459 C27124 DNA Integrity Alteration [PE] DNA Replication Alteration N0000008380 985410 C1371458 C27126 DNA Replication Alteration [PE] Decreased Acetylcholine Activity N0000008383 985411 C1371330 C27132 Decreased Acetylcholine Activity [PE] Decreased Autonomic Nervous System Acetylcholine Activity N0000008394 985008 C1371453 C27154 Decreased Autonomic Nervous System Acetylcholine Activity [PE] Decreased Autonomic Nervous System Norepinephrine Activity N0000008412 989573 C2267191 C27190 Decreased Autonomic Nervous System Norepinephrine Activity [PE] Decreased Cell Membrane Integrity N0000008476 989770 C1371353 C27318 Decreased Cell Membrane Integrity [PE] Decreased Central Nervous System Dopamine Activity N0000008487 990956 C1371342 C27340 Decreased Central Nervous System Dopamine Activity [PE] Decreased Central Nervous System Norepinephrine Activity N0000008500 990153 C2267194 C27366 Decreased Central Nervous System Norepinephrine Activity [PE] Decreased Central Nervous System Organized Electrical Activity N0000008501 987431 C1371428 C27368 Decreased Central Nervous System Organized Electrical Activity [PE] Decreased Cytokine Activity N0000008571 989703 C1371548 C27508 Decreased Cytokine Activity [PE] Decreased Cytokine Production N0000008573 984977 C1371550 C27512 Decreased Cytokine Production [PE] Decreased DNA Integrity N0000008576 990547 C1371553 C27518 Decreased DNA Integrity [PE] Decreased DNA Replication N0000008577 989476 C1371554 C27520 Decreased DNA Replication [PE] Decreased Dopamine Activity N0000008588 988292 C1371565 C27542 Decreased Dopamine Activity [PE] Decreased Eicosanoid Activity N0000008590 984625 C1371567 C27546 Decreased Eicosanoid Activity [PE] Decreased Endocytosis N0000008596 985823 C1371573 C27558 Decreased Endocytosis [PE] Decreased GI Motility N0000008635 984546 C1371645 C27636 Decreased GI Motility [PE] Decreased Glucocorticoid Secretion N0000008645 988098 C1371655 C27656 Decreased Glucocorticoid Secretion [PE] Decreased Hematopoiesis N0000008656 989826 C2825067 C27678 Decreased Hematopoiesis [PE] Decreased Histamine Activity N0000008657 990635 C1371666 C27680 Decreased Histamine Activity [PE] Decreased Immunologically Active Biogenic Amine Activity N0000008660 986941 C1371669 C27686 Decreased Immunologically Active Biogenic Amine Activity [PE] Decreased Immunologically Active Biogenic Amine Degradation N0000008661 986196 C1371670 C27688 Decreased Immunologically Active Biogenic Amine Degradation [PE] Decreased Immunologically Active Molecule Activity N0000008663 988758 C1371672 C27692 Decreased Immunologically Active Molecule Activity [PE] Decreased Immunologically Active Molecule Degradation N0000008664 986197 C1371673 C27694 Decreased Immunologically Active Molecule Degradation [PE] Decreased Immunologically Active Molecule Production N0000008665 987036 C1371674 C27696 Decreased Immunologically Active Molecule Production [PE] Decreased Leukotriene Activity N0000008681 987436 C1371689 C27728 Decreased Leukotriene Activity [PE] Decreased Lipid Derived Immunologically Active Molecule Activity N0000008684 988099 C1371692 C27734 Decreased Lipid Derived Immunologically Active Molecule Activity [PE] Decreased Lymphocyte Cell Production N0000008699 990429 C1371707 C27764 Decreased Lymphocyte Cell Production [PE] Decreased Metabolic Rate N0000008707 989776 C1371715 C27780 Decreased Metabolic Rate [PE] Decreased Organized Electrical Activity N0000008768 987290 C1371776 C27902 Decreased Organized Electrical Activity [PE] Decreased Ovarian Estrogen Secretion N0000008769 985018 C1371777 C27904 Decreased Ovarian Estrogen Secretion [PE] Decreased Parasympathetic Acetylcholine Activity N0000008779 985834 C1371787 C27924 Decreased Parasympathetic Acetylcholine Activity [PE] Decreased Peripheral Nervous System Acetylcholine Activity N0000008802 985671 C1371810 C27970 Decreased Peripheral Nervous System Acetylcholine Activity [PE] Decreased Peripheral Nervous System Norepinephrine Activity N0000008820 987038 C2267202 C28006 Decreased Peripheral Nervous System Norepinephrine Activity [PE] Decreased Prostaglandin Activity N0000008834 984465 C1371841 C28034 Decreased Prostaglandin Activity [PE] Decreased Protein Synthesis N0000008841 987293 C1371848 C28048 Decreased Protein Synthesis [PE] Decreased RNA Replication N0000008853 985312 C1371860 C28072 Decreased RNA Replication [PE] Decreased Serotonin Activity N0000008893 990122 C1371900 C28152 Decreased Serotonin Activity [PE] Decreased Serotonin Degradation N0000008894 989582 C1371901 C28154 Decreased Serotonin Degradation [PE] Decreased T Lymphocyte Production N0000008998 986572 C1372004 C28362 Decreased T Lymphocyte Production [PE] Decreased Thromboxane Activity N0000009004 986734 C1372010 C28374 Decreased Thromboxane Activity [PE] Decreased Uterine Smooth Muscle Contraction or Tone N0000009014 987238 C1372020 C28394 Decreased Uterine Smooth Muscle Contraction or Tone [PE] Digestive/GI System Activity Alteration N0000009022 990045 C1372028 C28410 Digestive/GI System Activity Alteration [PE] Disorganized Electrical Activity Alteration N0000009024 987926 C1372030 C28414 Disorganized Electrical Activity Alteration [PE] Dopamine Activity Alteration N0000009025 986437 C1372031 C28416 Dopamine Activity Alteration [PE] Emesis Suppression N0000009034 987062 C1372039 C28434 Emesis Suppression [PE] Endocrine Activity Alteration N0000009036 990694 C1372041 C28438 Endocrine Activity Alteration [PE] Endocytosis Alteration N0000009037 990695 C1372042 C28440 Endocytosis Alteration [PE] Female Reproductive System Activity Alteration N0000009044 985744 C1372049 C28454 Female Reproductive System Activity Alteration [PE] GI Motility Alteration N0000009048 990046 C1372053 C28462 GI Motility Alteration [PE] Generalized Systemic Effects N0000009057 990172 C1372062 C28480 Generalized Systemic Effects [PE] Hematologic Activity Alteration N0000009065 986633 C1372069 C28496 Hematologic Activity Alteration [PE] Hematological Cell Destruction Alteration N0000009066 987239 C1372070 C28498 Hematological Cell Destruction Alteration [PE] Hematological Cell Quantity Alteration N0000009067 989409 C1372071 C28500 Hematological Cell Quantity Alteration [PE] Hematopoiesis Alteration N0000009068 988943 C1372072 C28502 Hematopoiesis Alteration [PE] Hemic/Lymphatic Activity Alteration N0000009069 990696 C1372073 C28504 Hemic/Lymphatic Activity Alteration [PE] Histamine Activity Alteration N0000009071 989587 C1372075 C28508 Histamine Activity Alteration [PE] Hypothalamic Endocrine Activity Alteration N0000009072 989001 C1372076 C28510 Hypothalamic Endocrine Activity Alteration [PE] Immunologic Activity Alteration N0000009073 990814 C1372077 C28512 Immunologic Activity Alteration [PE] Immunologically Active Molecule Activity Alteration N0000009074 985286 C1372078 C28514 Immunologically Active Molecule Activity Alteration [PE] Immunologically Active Molecule Degradation Alteration N0000009075 989847 C1372079 C28516 Immunologically Active Molecule Degradation Alteration [PE] Immunologically Active Molecule Production Alteration N0000009076 989133 C1372080 C28518 Immunologically Active Molecule Production Alteration [PE] Increased Central Nervous System Norepinephrine Activity N0000009196 990469 C1372200 C28758 Increased Central Nervous System Norepinephrine Activity [PE] Increased Cytokine Activity N0000009267 984447 C1372271 C28900 Increased Cytokine Activity [PE] Increased Hematological Cell Destruction N0000009349 985291 C1372350 C29064 Increased Hematological Cell Destruction [PE] Increased Immunologically Active Molecule Activity N0000009357 989011 C1372357 C29080 Increased Immunologically Active Molecule Activity [PE] Increased Lymphocyte Cell Destruction N0000009390 985905 C1372389 C29146 Increased Lymphocyte Cell Destruction [PE] Increased Norepinephrine Activity N0000009456 985294 C1372455 C29278 Increased Norepinephrine Activity [PE] Increased T Lymphocyte Destruction N0000009689 990657 C1372687 C29744 Increased T Lymphocyte Destruction [PE] Inhibit Ovarian Follicular Phase N0000009715 985705 C1372713 C29796 Inhibit Ovarian Follicular Phase [PE] Inhibit Ovulation N0000009717 986227 C0542129 C29800 Inhibit Ovulation [PE] Large Intestine Fluid/Electrolyte Absorption Alteration N0000009736 986030 C1372733 C29838 Large Intestine Fluid/Electrolyte Absorption Alteration [PE] Large Intestine Fluid/Electrolyte Alteration N0000009737 988364 C1372734 C29840 Large Intestine Fluid/Electrolyte Alteration [PE] Lysosomal Function Alteration N0000009741 988749 C1372737 C29848 Lysosomal Function Alteration [PE] Metabolic Activity Alteration N0000009748 990190 C1372744 C29862 Metabolic Activity Alteration [PE] Metabolic Rate Alteration N0000009749 986653 C1372745 C29864 Metabolic Rate Alteration [PE] Musculoskeletal Activity Alteration N0000009755 985711 C1372751 C29876 Musculoskeletal Activity Alteration [PE] Neurotransmitter & Neuromuscular Transmitter Activity Alteration N0000009761 989639 C1372757 C29888 Neurotransmitter & Neuromuscular Transmitter Activity Alteration [PE] Norepinephrine Activity Alteration N0000009765 985713 C1372761 C29896 Norepinephrine Activity Alteration [PE] Nucleic Acid Replication Alteration N0000009766 989424 C1372762 C29898 Nucleic Acid Replication Alteration [PE] Ocular Smooth Muscle Activity Alteration N0000009768 988502 C1372764 C29902 Ocular Smooth Muscle Activity Alteration [PE] Organ System Specific Effects N0000009770 985923 C1372766 C29906 Organ System Specific Effects [PE] Organized Electrical Activity Alteration N0000009774 988792 C1372770 C29914 Organized Electrical Activity Alteration [PE] Ovarian Endocrine Activity Alteration N0000009777 985043 C1372773 C29920 Ovarian Endocrine Activity Alteration [PE] Ovarian Follicular Phase Alteration N0000009778 986186 C1372774 C29922 Ovarian Follicular Phase Alteration [PE] Ovarian Function Alteration N0000009779 986398 C1372775 C29924 Ovarian Function Alteration [PE] Ovulation Alteration N0000009781 990274 C1372777 C29928 Ovulation Alteration [PE] Pupillary Dilation N0000009820 989596 C1383072 C30006 Pupillary Dilation [PE] RNA Replication Alteration N0000009822 985505 C1372853 C30010 RNA Replication Alteration [PE] Reproductive System Activity Alteration N0000009833 990488 C1372864 C30032 Reproductive System Activity Alteration [PE] Respiratory Secretion Alteration N0000009836 984707 C1372867 C30038 Respiratory Secretion Alteration [PE] Respiratory/Pulmonary Activity Alteration N0000009839 987910 C1372870 C30044 Respiratory/Pulmonary Activity Alteration [PE] Saliva Production Alteration N0000009841 986450 C1372872 C30048 Saliva Production Alteration [PE] Salivation Inhibition N0000009842 989642 C1372873 C30050 Salivation Inhibition [PE] Serotonin Activity Alteration N0000009844 986797 C1372875 C30054 Serotonin Activity Alteration [PE] Small Intestine Fluid/Electrolyte Absorption Alteration N0000009845 985050 C1372876 C30056 Small Intestine Fluid/Electrolyte Absorption Alteration [PE] Small Intestine Fluid/Electrolyte Alteration N0000009846 988322 C1372877 C30058 Small Intestine Fluid/Electrolyte Alteration [PE] Special Sensory Systems Activity Alteration N0000009851 990845 C1372882 C30068 Special Sensory Systems Activity Alteration [PE] Stimulate Breast Glandular Development N0000009857 985051 C1372888 C30080 Stimulate Breast Glandular Development [PE] Stimulate Ovulation N0000009863 988583 C1372894 C30092 Stimulate Ovulation [PE] Stimulate Uterine Secretory Phase N0000009867 986656 C1372898 C30100 Stimulate Uterine Secretory Phase [PE] Stimulation Large Intestine Fluid/Electrolyte Absorption N0000009870 988965 C1372901 C30106 Stimulation Large Intestine Fluid/Electrolyte Absorption [PE] Stimulation Small Intestine Fluid/Electrolyte Absorption N0000009874 989426 C1372905 C30114 Stimulation Small Intestine Fluid/Electrolyte Absorption [PE] Striated Muscle Metabolic Alteration N0000009876 984454 C2916793 C30118 Striated Muscle Metabolic Alteration [PE] Striated Muscle Anabolism Alteration N0000009877 989427 C1372908 C30120 Striated Muscle Anabolism Alteration [PE] Translation Alteration N0000009894 984492 C1372925 C30154 Translation Alteration [PE] Uterine Function Alteration N0000009897 1030550 C1372928 C30160 Uterine Function Alteration [PE] Uterine Secretory Phase Alteration N0000009900 988125 C1372931 C30166 Uterine Secretory Phase Alteration [PE] Uterine Smooth Muscle Contraction or Tone N0000009901 989645 C1372932 C30168 Uterine Smooth Muscle Contraction or Tone [PE] Decreased Cellular Migration N0000009928 989196 C1372848 C30224 Decreased Cellular Migration [PE] nitazoxanide M0123653 C041747 nitazoxanide N0000010148 31819 nitazoxanide 2-(Acetolyloxy)-N-(5-nitro-2-thiazolyl)benzamide C0068788 C31486 nitazoxanide [Chemical/Ingredient] Physiologic States N0000010197 989040 C2916830 C31750 Physiologic States [Disease/Finding] Demographic States N0000010198 985726 C2916805 C31754 Demographic States [Disease/Finding] Age Categories N0000010202 989345 C2916832 C31762 Age Categories [Disease/Finding] Decreased Polymorphonuclear Leukocyte Migration N0000010246 990417 C1371595 C31850 Decreased Polymorphonuclear Leukocyte Migration [PE] Decreased Fibroblast Migration N0000010248 987533 C1371593 C31854 Decreased Fibroblast Migration [PE] Vascular Permeability Alteration N0000010250 1025930 C1371588 C31858 Vascular Permeability Alteration [PE] Decreased Vascular Permeability N0000010252 984932 C2825069 C31862 Decreased Vascular Permeability [PE] Decreased Capillary Permeability N0000010253 985585 C0232378 C31864 Decreased Capillary Permeability [PE] Smooth Muscle Tone Alteration N0000010268 985732 C1371604 C31894 Smooth Muscle Tone Alteration [PE] imatinib M0424454 C097613 imatinib N0000010347 282388 imatinib C0935989 C53878 imatinib [Chemical/Ingredient] Papillomavirus Infections M0387084 D030361 Neoplasms of the skin and mucous membranes caused by papillomaviruses. They are usually benign but some have a high risk for malignant progression. Papillomavirus Infections N0000011003 1027658 C0950124 C291356 Papillomavirus Infections [Disease/Finding] Carcinoma, Ductal M0445446 D044584 Malignant neoplasms involving the ductal systems of any of a number of organs, such as the MAMMARY GLANDS, the PANCREAS, the PROSTATE, or the LACRIMAL GLAND. Carcinoma, Ductal N0000011087 1025416 82711006 Ductal Carcinoma C1176475 C291440 Carcinoma, Ductal [Disease/Finding] Genetic Diseases, Inborn M0385531 D030342 Diseases that are caused by genetic mutations present during embryo or fetal development, although they may be observed later in life. The mutations may be inherited from a parent's genome or they may be acquired in utero. Genetic Diseases, Inborn N0000011105 1025368 Inborn Genetic Diseases C0950123 C291458 Genetic Diseases, Inborn [Disease/Finding] Hormones M0010538 D006728 Chemical substances having a specific regulatory effect on the activity of a certain organ or organs. The term was originally applied to substances secreted by various ENDOCRINE GLANDS and transported in the bloodstream to the target organs. It is sometimes extended to include those substances that are not produced by the endocrine glands but that have similar effects. Hormones N0000011172 5436 Hormone C0019932 C291528 Hormones [Chemical/Ingredient] Hormones, Hormone Substitutes, and Hormone Antagonists M0010540 D006730 A collective grouping for both naturally occurring and synthetic hormones, substitutes, and antagonists. Hormones, Hormone Substitutes, and Hormone Antagonists N0000011173 5438 Hormones, Substitutes, Antagonists C0019934 C291529 Hormones, Hormone Substitutes, and Hormone Antagonists [Chemical/Ingredient] Secologanin Tryptamine Alkaloids M0456000 D046948 Compounds formed by condensation of secologanin with tryptamine resulting in a tetrahydro-beta-carboline which is processed further to a number of bioactive compounds. These are especially found in plants of the APOCYNACEAE; LOGANIACEAE; and RUBIACEAE families. Secologanin Tryptamine Alkaloids N0000011187 469968 Monoterpenoid Indole Alkaloids Secologanin Indole Alkaloids Terpenoid Indole Alkaloids C1449663 C291543 Secologanin Tryptamine Alkaloids [Chemical/Ingredient] Biological Factors M0002530 D001685 Endogenously-synthesized compounds that may influence biological phenomena or represent quantifiable biomarkers. Biological factors are a variety of extracellular substances that are not otherwise classified under ENZYMES; HORMONES or HORMONE ANTAGONISTS Biological Factors N0000011290 1570 Biologic Factors Biological Factor Factor, Biologic Factor, Biological Factors, Biological C0005515 C291646 Biological Factors [Chemical/Ingredient] Cytokines M0024747 D016207 Non-antibody proteins secreted by inflammatory leukocytes and some non-leukocytic cells, that act as intercellular mediators. They differ from classical hormones in that they are produced by a number of tissue or cell types rather than by specialized glands. They generally act locally in a paracrine or autocrine rather than endocrine manner. Cytokines N0000011291 40065 C0079189 C291647 Cytokines [Chemical/Ingredient] Corpus Luteum Hormones M0005208 D003339 Corpus Luteum Hormones N0000011299 2871 C0010094 C291655 Corpus Luteum Hormones [Chemical/Ingredient] Gonadal Hormones M0441053 D042341 Hormones produced by the GONADS, including both steroid and peptide hormones. The major steroid hormones include ESTRADIOL and PROGESTERONE from the OVARY, and TESTOSTERONE from the TESTIS. The major peptide hormones include ACTIVINS and INHIBINS. Gonadal Hormones N0000011300 90006 C0301819 C291656 Gonadal Hormones [Chemical/Ingredient] Progesterone Congeners M0447349 D045167 Steroidal compounds related to PROGESTERONE, the major mammalian progestational hormone. Progesterone congeners include important progesterone precursors in the biosynthetic pathways, metabolites, derivatives, and synthetic steroids with progestational activities. Progesterone Congeners N0000011301 382321 C1257993 C291657 Progesterone Congeners [Chemical/Ingredient] Gonadal Steroid Hormones M0019744 D012739 Steroid hormones produced by the GONADS. They stimulate reproductive organs, germ cell maturation, and the secondary sex characteristics in the males and the females. The major sex steroid hormones include ESTRADIOL; PROGESTERONE; and TESTOSTERONE. Gonadal Steroid Hormones N0000011302 9730 Sex Hormones Sex Steroid Hormones C0036884 C291658 Gonadal Steroid Hormones [Chemical/Ingredient] Aza Compounds M0002056 D001372 Aza Compounds N0000011324 1249 C0004471 C291680 Aza Compounds [Chemical/Ingredient] Intercellular Signaling Peptides and Proteins M0409590 D036341 Regulatory proteins and peptides that are signaling molecules involved in the process of PARACRINE COMMUNICATION. They are generally considered factors that are expressed by one cell and are responded to by receptors on another nearby cell. They are distinguished from HORMONES in that their actions are local rather than distal. Intercellular Signaling Peptides and Proteins N0000011384 337799 C1136108 C291740 Intercellular Signaling Peptides and Proteins [Chemical/Ingredient] Receptor Tyrosine Kinase Inhibitors N0000020000 987029 C2267115 C300385 Receptor Tyrosine Kinase Inhibitors [MoA] Tyrosine Kinase Inhibitors N0000020001 1028392 C2757011 C300386 Tyrosine Kinase Inhibitors [MoA] Vascular Alterations N0000020002 984378 C2267116 C300387 Vascular Alterations [PE] Bcr-Abl Tyrosine Kinase Inhibitors N0000020009 984994 Bcr-Abl Tyrosine Kinase Inhibitor C2267122 C300394 Bcr-Abl Tyrosine Kinase Inhibitors [MoA] Cellular Growth Phase Reduction N0000020013 986120 C2267126 C300398 Cellular Growth Phase Reduction [PE] 14-alpha Demethylase Inhibitors N0000020025 989952 C2267137 C300411 14-alpha Demethylase Inhibitors [MoA] Teicoplanin M0026325 D017334 Glycopeptide antibiotic complex from Actinoplanes teichomyceticus active against gram-positive bacteria. It consists of five major components each with a different fatty acid moiety. Teicoplanin N0000170298 57021 Teicoplanin Teichomycin C0145106 C7761627916676 Teicoplanin [Chemical/Ingredient] Renal Insufficiency M0480487 D051437 Conditions in which the KIDNEYS perform below the normal level in the ability to remove wastes, concentrate URINE, and maintain ELECTROLYTE BALANCE; BLOOD PRESSURE; and CALCIUM metabolism. Renal insufficiency can be classified by the degree of kidney damage (as measured by the level of PROTEINURIA) and reduction in GLOMERULAR FILTRATION RATE. Renal Insufficiency N0000171642 1026620 Kidney Insufficiency C1565489 C7769506319378 Renal Insufficiency [Disease/Finding] Protein Kinase Inhibitors N0000175076 993161 C2757016 C634438 Protein Kinase Inhibitors [MoA] Kinase Inhibitors N0000175082 1025684 C1152564 C634444 Kinase Inhibitors [MoA] anidulafungin M0436249 C102786 anidulafungin N0000175344 341018 anidulafungin C1142738 C25703935168855 anidulafungin [Chemical/Ingredient] Cholinergic Interactions N0000175368 987379 C2266879 C634751 Cholinergic Interactions [MoA] Cholinergic Antagonists N0000175370 1030384 C2757022 C634753 Cholinergic Antagonists [MoA] Corticosteroid Hormone Receptor Agonists N0000175450 988660 C2266939 C634830 Corticosteroid Hormone Receptor Agonists [MoA] Decreased Immunologic Activity N0000175550 989722 Immune Suppression Immune System Suppression Immunologic Suppression Immunosuppression C1373218 C634943 Decreased Immunologic Activity [PE] Increased Immunologic Activity N0000175551 990348 Immune Stimulation Immune System Stimulation Immunologic Stimulation Immunostimulation C2267003 C634944 Increased Immunologic Activity [PE] Autonomic Nervous System Activity Alteration N0000175642 990764 C2267060 C635035 Autonomic Nervous System Activity Alteration [PE] Parasympathetic Activity Alteration N0000175646 986849 C2267064 C635039 Parasympathetic Activity Alteration [PE] Sympathetic Activity Alteration N0000175647 987557 C2267065 C635040 Sympathetic Activity Alteration [PE] Decreased Parasympathetic Activity N0000175648 984223 Parasympatholytic Activity C2267066 C635041 Decreased Parasympathetic Activity [PE] Decreased Sympathetic Activity N0000175650 986974 Sympatholytic Activity C2267068 C635043 Decreased Sympathetic Activity [PE] Central Nervous System Activity Alteration N0000175724 991694 C2917136 C635130 Central Nervous System Activity Alteration [PE] Peripheral Nervous System Activity Alteration N0000175725 992027 C2917266 C635131 Peripheral Nervous System Activity Alteration [PE] Central Nervous System Depression N0000175728 991695 C2917137 C635134 Central Nervous System Depression [PE] Blood Pressure Alteration N0000178476 991626 C2917124 C637932 Blood Pressure Alteration [PE] Echinocandins M0507131 D054714 Cyclic hexapeptides of proline-ornithine-threonine-proline-threonine-serine. The cyclization with a single non-peptide bond can lead them to be incorrectly called DEPSIPEPTIDES, but the echinocandins lack ester links. Antifungal activity is via inhibition of 1,3-beta-glucan synthase production of BETA-GLUCANS. Echinocandins N0000178715 386841 C1268551 CMSHM0507131 Echinocandins [Chemical/Ingredient] Azabicyclo Compounds M0499252 D053961 Bicyclic bridged compounds that contain a nitrogen which has three bonds. The nomenclature indicates the number of atoms in each path around the rings, such as [2.2.2] for three equal length paths. Some members are TROPANES and BETA LACTAMS. Azabicyclo Compounds N0000178749 737880 C1955840 CMSHM0499252 Azabicyclo Compounds [Chemical/Ingredient] Cetylpyridinium Chloride M0003974 D002594 Cetylpyridinium Chloride N0000178899 2287 Cetylpyridinium Chloride C0007907 CMSHM0003974 Cetylpyridinium Chloride [Chemical/Ingredient] 17-alpha-hydroxy-progesterone caproate M0074009 C020365 17-alpha-hydroxy-progesterone caproate N0000179012 12488 hydroxyprogesterone caproate (USP) 17 alpha-hydroxyprogesterone caproate 17 alpha-hydroxyprogesterone capronate 17 alpha-oxyprogesterone capronate 17-((1-oxohexyl)oxy)pregn-4-ene-3,20-dione 17-hydroxyprogesterone capronate hydroxyprogesterone caproate hydroxyprogesterone hexanoate oxyprogesterone caproate C0044971 CMSHM0074009 17-alpha-hydroxy-progesterone caproate [Chemical/Ingredient] Benzatropine Methanesulfonate M0045522 D001590 Benzatropine Methanesulfonate N0000179048 18927 benztropine mesylate Benzatropine Mesylate Benztropine Mesylate C0053156 CMSHM0045522 Benzatropine Methanesulfonate [Chemical/Ingredient] chloroquine diphosphate M0081184 C023676 chloroquine diphosphate N0000179079 20863 chloroquine phosphate N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine, phosphate (1:2) arechin chingamin phosphate chloroquine phosphate delagil khingamin phosphate unspecified phosphate of chloroquine diphosphate C0055447 CMSHM0081184 chloroquine diphosphate [Chemical/Ingredient] Tamoxifen Citrate M0373246 D013629 Tamoxifen Citrate N0000179289 40137 Tamoxifen Citrate C0079589 CMSHM0373246 Tamoxifen Citrate [Chemical/Ingredient] Toremifene Citrate M0026288 D017312 Toremifene Citrate N0000179327 49953 Toremifene Citrate Toremifene Citrate (1:1) C0117339 CMSHM0026288 Toremifene Citrate [Chemical/Ingredient] Thiethylperazine Malate M0021337 D013847 Thiethylperazine Malate N0000179374 71529 Thiethylperazine Malate C0242518 CMSHM0021337 Thiethylperazine Malate [Chemical/Ingredient] Clomipramine Hydrochloride M0004600 D002997 Clomipramine Hydrochloride N0000179401 81984 Clomipramine Hydrochloride C0282107 CMSHM0004600 Clomipramine Hydrochloride [Chemical/Ingredient] Chlorpromazine Hydrochloride M0363614 D002746 Chlorpromazine Hydrochloride N0000179496 104728 Chlorpromazine hydrochloride C0355077 CMSHM0363614 Chlorpromazine Hydrochloride [Chemical/Ingredient] Hydroxychloroquine Sulfate M0330264 D006886 Hydroxychloroquine Sulfate N0000179552 153972 Hydroxychloroquine Sulfate Hydroxychloroquine Sulfate (1:1) Salt C0596007 CMSHM0330264 Hydroxychloroquine Sulfate [Chemical/Ingredient] lopinavir M0406972 C112035 lopinavir N0000179581 195088 lopinavir N-(4-(((2,6-dimethylphenoxy)acetyl)amino)-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)tetrahydro-alpha-(1-methylethyl)-2-oxo-1(2H)-pydrimidineacetamide C0674432 CMSHM0406972 lopinavir [Chemical/Ingredient] Fluphenazine Hydrochloride M0354107 D005476 Fluphenazine Hydrochloride N0000179649 203207 Fluphenazine Hydrochloride C0700567 CMSHM0354107 Fluphenazine Hydrochloride [Chemical/Ingredient] Nelfinavir Mesylate M0329047 D019888 Nelfinavir Mesylate N0000179715 266565 Nelfinavir Mesylate Nelfinavir Monomethane Sulfonate C0886530 CMSHM0329047 Nelfinavir Mesylate [Chemical/Ingredient] ciclesonide M0332803 C120481 ciclesonide N0000179737 274964 ciclesonide (R)-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with cyclohexanecarboxaldehyde, 21-isobutyrate C0907850 CMSHM0332803 ciclesonide [Chemical/Ingredient] dalbavancin M0443425 C469289 dalbavancin N0000179772 354674 C1172636 CMSHM0443425 dalbavancin [Chemical/Ingredient] dasatinib M0470497 C488369 dasatinib N0000179780 475342 dasatinib N-(2-chloro-6-methylphenyl)-2-(6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)thiazole-5-carboxamide C1455147 CMSHM0470497 dasatinib [Chemical/Ingredient] eltrombopag M0511065 C520809 eltrombopag N0000179799 711942 eltrombopag C1831905 CMSHM0511065 eltrombopag [Chemical/Ingredient] Leukoencephalopathies M0529130 D056784 Any of various diseases affecting the white matter of the central nervous system. Leukoencephalopathies N0000181110 1023470 Leukoencephalopathy White Matter Diseases C0270612 CMSHM0529130 Leukoencephalopathies [Disease/Finding] Cardiovascular Infections M0496690 D053821 Pathological conditions of the CARDIOVASCULAR SYSTEM caused by infections. Cardiovascular Infections N0000181166 1021827 Infections, Cardiovascular C0596270 CMSHM0496690 Cardiovascular Infections [Disease/Finding] Female Urogenital Diseases M0489295 D052776 Pathological processes of the female URINARY TRACT and the reproductive system (GENITALIA, FEMALE). Female Urogenital Diseases N0000181236 1024696 Female Genitourinary Diseases C1720887 CMSHM0489295 Female Urogenital Diseases [Disease/Finding] Neoplasms, Plasma Cell M0502872 D054219 Neoplasms associated with a proliferation of a single clone of PLASMA CELLS and characterized by the secretion of PARAPROTEINS. Neoplasms, Plasma Cell N0000181264 1005768 Plasma Cell Neoplasms C1959632 CMSHM0502872 Neoplasms, Plasma Cell [Disease/Finding] Proteostasis Deficiencies M0534903 D057165 Disorders caused by imbalances in the protein homeostasis network - synthesis, folding, and transport of proteins; post-translational modifications; and degradation or clearance of misfolded proteins. Proteostasis Deficiencies N0000181302 1002154 Proteostasis Dysfunctions C2718000 CMSHM0534903 Proteostasis Deficiencies [Disease/Finding] A disease transmission model whose concretization is realized as a simulation of infectious disease epidemic or infectious disease pandemic. William Hogan and Michael Wagner An algorithm the concretizations of which models the transmission of transmissible disease. epidemic model An objective specification that is realized by processes that are able or likely to stop the spread of a disease in a population. an objective of achieving satisfactory control of epidemic spread through a population typically, the process endpoint is achievement of R0 < 1 infectious disease control objective specification A plan specification whose objective specification is an infectious disease control objective specification. A plan with the goal of preventing or mitigating the effects of infections in a population due to one or more pathogens. InfectiousDiseaseControlMeasure The essential goal of an infectious disease control strategy is to protect the susceptible organisms in a population. infectious disease control strategy A place closure control strategy whose action specification is realized in a school closure process. A control measure in which schools are closed in an attempt to reduce transmission of disease. SchoolClosureControlStrategy school closure control strategy An algorithm that models the progress of a transmissible disease in a population. An algorithm that models the progress of a transmissible disease in a population. disease transmission model disease transmission model An information content entity that represents the rate that an infection moves from infected individuals to susceptible individuals in a population. An information content entity that represents the rate that an infection moves from infected individuals to susceptible individuals in a population. beta transmission coefficient an infectious disease control strategy that has an action specification that is realized in closing facilities where organisms congregate during times when the facilities normally would be open. William R. Hogan An infectious disease control strategy that attempts to prevent infection of susceptible host organisms in a population by preventing potentially infectious contacts (for a particular pathogen) among the organisms in the population. PlaceClosureControlMeasure place closure control strategy an infectious disease control strategy that has an action specification that is realized in isolating organsims who are infectious. William R. Hogan An infectious disease control strategy that isolates infected and/or infectious individuals in a population from most or all potentially infectious contacts with susceptible individuals. CaseQuarantineControlMeasure case isolation control strategy A place-closure control strategy that decides on a case-by-case basis whether to close places of a certain type, as opposed to blanket policy that closes all places of a certain type at the same time. A place-closure control strategy that decides on a case-by-case basis whether to close places of a certain type, as opposed to blanket policy that closes all places of a certain type at the same time. closeIndividualPlacesIndependently close individual places independently strategy William R. Hogan A disease transmission model that explicitly represents each individual in the population and simulates the acquisition of disease by individuals who do not already have it at simulator time zero. agent-based disease transmission model A disease transmission model that represents populations of susceptible and infected individuals (but not these individuals directly themselves) and simulates movement of individuals from one such population (a.k.a. compartment) to another. compartmental disease transmission model An infectious disease control strategy whereby the household members of infectious indivduals voluntarily stay at home to avoid further potentially infectious contacts. William R. Hogan An infectious disease control strategy whereby the household members of infectious indivduals voluntarily stay at home to avoid further potentially infectious contacts. VoluntaryHouseholdQuarantineControlMeasure voluntary household quarantine control strategy quarantine control strategy William R. Hogan An infectious disease control strategy whereby organisms who have had contact with infectious organisms but are not symptomatic or otherwise known to be infectious are prevented from having contact with other susceptible organisms. quarantine control strategy The rate at which offspring of the Wolbachia-infected female mosquito subpopulation (of the overall mosquito population) are not infected with Wolbachia. Matthew Diller William R. Hogan The rate at which offspring of the Wolbachia-infected female mosquito subpopulation (of the overall mosquito population) are not infected with Wolbachia. wolbachiaEffectOnLeakageRate leakage rate of Wolbachia infection in mosquito population infected with Wolbachia The rate at which bites of mosquitoes infected with both Wolbachia and a particular pathogen such as dengue result in an infection in a susceptible human host. Matthew Diller William R. Hogan The rate at which bites of mosquitoes infected with both Wolbachia and a particular pathogen such as dengue result in an infection in a susceptible human host. wolbachiaEffectOnVectorialCapacity transmission rate of pathogen to human from Wolbachia-infected mosquito bites A rate measurement datum of that divides the total distance traveled during some migration process by the duration of the temporal interval occupied by that process. Matthew Diller William R. Hogan A rate measurement datum of that divides the total distance traveled during some migration process by the duration of the temporal interval occupied by that process. migrationSpeed migration speed A rate measurement datum that specifies the ratio of distance travelled during a movement process to the duration of the time interval occupied by the process. Matthew Diller William R. Hogan A rate measurement datum that specifies the ratio of distance travelled during a movement process to the duration of the time interval occupied by the process. speedOfMovement movement speed A rate measurement datum that specifies the percentage of organisms within a population that have died over a given time interval. Matthew Diller William R. Hogan A rate measurement datum that specifies the percentage of organisms within a population that have died over a given time interval. mortalityRate mortality rate A rate measurement datum that measures the percentage decrease per unit time (typically per day) in the number of offspring to which a female mosquito passes an infection with a particular pathogen (e.g., Wolbachia). Matthew Diller William R. Hogan A rate measurement datum that measures the percentage decrease per unit time (typically per day) in the number of offspring to which a female mosquito passes an infection with a particular pathogen (e.g., Wolbachia). ageDependentFecundityReduction age-dependent fecundity reduction infectious disease control strategy to prevent infection acquisition by individuals traveling from one ecosystem to another ecosystem An infectious disease control strategy that has an objective specification of preventing infection acquisition by organisms traveling from one ecosystem to another ecosystem. William R. Hogan An infectious disease control strategy that has an objective specification of preventing infection acquisition by organisms traveling from one ecosystem to another ecosystem. travel-related infectious disease control strategy A case isolation control measure that has an action specification that is realized in preventing one or more infectious organisms from having physical contact with other organisms. Matthew Diller William R. Hogan A case isolation control measure that has an action specification that is realized in preventing one or more infectious organisms from having physical contact with other organisms. ContactIsolationControlMeasure contact isolation control measure A rate measurement datum that is the result of the measurement of the volume of water produced by some hydrological precipitation process at a particular geographical region divided by the number of temporal intervals of equal duration over which the precipitation occurred. Matthew Diller William R. Hogan rate of hydrological precipitation An algorithm that models some scale-free network. Matthew Diller William R. Hogan scale-free network model disease surveillance objective specification An objective specification whose endpoint is human awareness of the level of a particular disease in a particular population of a given biological taxon during some time interval. Matthew Diller William R. Hogan An objective specification whose endpoint is human awareness of the level of a particular disease in a particular population of a given biological taxon during some time interval. disease surveillance objective specification A compartmental disease transmission model that represents some infection in ecosystem in which there is only a susceptible population and an infectious population, such that individuals who aren't infectious are susceptible. Matthew Diller William R. Hogan A compartmental disease transmission model that represents some infection in ecosystem in which there is only a susceptible population and an infectious population, such that individuals who aren't infectious are susceptible. Susceptible-Infected-Susceptible model A compartmental disease transmission model that represents some infection in ecosystem in which there are compartments for susceptible individuals, infectious individuals, and recovered individuals, such that recovered individuals are immune to future infection. Matthew Diller William R. Hogan A compartmental disease transmission model that represents some infection in ecosystem in which there are compartments for susceptible individuals, infectious individuals, and recovered individuals, such that recovered individuals are immune to future infection. Susceptible-Infected-Resistant model A compartmental disease transmission model that represents some infection in ecosystem in which there are compartments for susceptible individuals, exposed individuals, infectious individuals, and immune inviduals, such that exposed individuals are infected but cannot transmit the pathogen. Matthew Diller William R. Hogan A compartmental disease transmission model that represents some infection in ecosystem in which there are compartments for susceptible individuals, exposed individuals, infectious individuals, and immune inviduals, such that exposed individuals are infected but cannot transmit the pathogen. Susceptible-Exposed-Infectious-Recovered model A disease transmission model that is about two or more collections of organisms of a particular biological taxon in separate geographical locations and some geographical migration of organisms between them. Matthew Diller William R. Hogan A disease transmission model that is about two or more collections of organisms of a particular biological taxon in separate geographical locations and some geographical migration of organisms between them. metapopulation disease transmission model A Susceptible-Infected-Resistant model that represents exactly two infections in ecosystem by exactly two pathogens. Matthew Diller William R. Hogan A Susceptible-Infected-Resistant model that represents exactly two infections in ecosystem by exactly two pathogens. two-strain Susceptible-Infectious-Resistant model An objective specification that is realized by the estimation of one or more predicted data items that are about 1) some infection in ecosystem and 2) potential changes to its number of participants (e.g., individuals within a host population, individuals within a vector population) relative to a particular temporal region; and is part of some infectious disease forecasting software. Matthew Diller William R. Hogan infectious disease forecast objective specification entity Entity entity Julius Caesar Verdi’s Requiem the Second World War your body mass index BFO 2 Reference: In all areas of empirical inquiry we encounter general terms of two sorts. First are general terms which refer to universals or types:animaltuberculosissurgical procedurediseaseSecond, are general terms used to refer to groups of entities which instantiate a given universal but do not correspond to the extension of any subuniversal of that universal because there is nothing intrinsic to the entities in question by virtue of which they – and only they – are counted as belonging to the given group. Examples are: animal purchased by the Emperortuberculosis diagnosed on a Wednesdaysurgical procedure performed on a patient from Stockholmperson identified as candidate for clinical trial #2056-555person who is signatory of Form 656-PPVpainting by Leonardo da VinciSuch terms, which represent what are called ‘specializations’ in [81 Entity doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. For example Werner Ceusters 'portions of reality' include 4 sorts, entities (as BFO construes them), universals, configurations, and relations. It is an open question as to whether entities as construed in BFO will at some point also include these other portions of reality. See, for example, 'How to track absolutely everything' at http://www.referent-tracking.com/_RTU/papers/CeustersICbookRevised.pdf An entity is anything that exists or has existed or will exist. (axiom label in BFO2 Reference: [001-001]) entity continuant Continuant continuant An entity that exists in full at any time in which it exists at all, persists through time while maintaining its identity and has no temporal parts. BFO 2 Reference: Continuant entities are entities which can be sliced to yield parts only along the spatial dimension, yielding for example the parts of your table which we call its legs, its top, its nails. ‘My desk stretches from the window to the door. It has spatial parts, and can be sliced (in space) in two. With respect to time, however, a thing is a continuant.’ [60, p. 240 Continuant doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. For example, in an expansion involving bringing in some of Ceuster's other portions of reality, questions are raised as to whether universals are continuants A continuant is an entity that persists, endures, or continues to exist through time while maintaining its identity. (axiom label in BFO2 Reference: [008-002]) if b is a continuant and if, for some t, c has_continuant_part b at t, then c is a continuant. (axiom label in BFO2 Reference: [126-001]) if b is a continuant and if, for some t, cis continuant_part of b at t, then c is a continuant. (axiom label in BFO2 Reference: [009-002]) if b is a material entity, then there is some temporal interval (referred to below as a one-dimensional temporal region) during which b exists. (axiom label in BFO2 Reference: [011-002]) (forall (x y) (if (and (Continuant x) (exists (t) (continuantPartOfAt y x t))) (Continuant y))) // axiom label in BFO2 CLIF: [009-002] (forall (x y) (if (and (Continuant x) (exists (t) (hasContinuantPartOfAt y x t))) (Continuant y))) // axiom label in BFO2 CLIF: [126-001] (forall (x) (if (Continuant x) (Entity x))) // axiom label in BFO2 CLIF: [008-002] (forall (x) (if (Material Entity x) (exists (t) (and (TemporalRegion t) (existsAt x t))))) // axiom label in BFO2 CLIF: [011-002] continuant occurrent Occurrent occurrent An entity that has temporal parts and that happens, unfolds or develops through time. BFO 2 Reference: every occurrent that is not a temporal or spatiotemporal region is s-dependent on some independent continuant that is not a spatial region BFO 2 Reference: s-dependence obtains between every process and its participants in the sense that, as a matter of necessity, this process could not have existed unless these or those participants existed also. A process may have a succession of participants at different phases of its unfolding. Thus there may be different players on the field at different times during the course of a football game; but the process which is the entire game s-depends_on all of these players nonetheless. Some temporal parts of this process will s-depend_on on only some of the players. Occurrent doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. An example would be the sum of a process and the process boundary of another process. Simons uses different terminology for relations of occurrents to regions: Denote the spatio-temporal location of a given occurrent e by 'spn[e]' and call this region its span. We may say an occurrent is at its span, in any larger region, and covers any smaller region. Now suppose we have fixed a frame of reference so that we can speak not merely of spatio-temporal but also of spatial regions (places) and temporal regions (times). The spread of an occurrent, (relative to a frame of reference) is the space it exactly occupies, and its spell is likewise the time it exactly occupies. We write 'spr[e]' and `spl[e]' respectively for the spread and spell of e, omitting mention of the frame. An occurrent is an entity that unfolds itself in time or it is the instantaneous boundary of such an entity (for example a beginning or an ending) or it is a temporal or spatiotemporal region which such an entity occupies_temporal_region or occupies_spatiotemporal_region. (axiom label in BFO2 Reference: [077-002]) Every occurrent occupies_spatiotemporal_region some spatiotemporal region. (axiom label in BFO2 Reference: [108-001]) b is an occurrent entity iff b is an entity that has temporal parts. (axiom label in BFO2 Reference: [079-001]) (forall (x) (if (Occurrent x) (exists (r) (and (SpatioTemporalRegion r) (occupiesSpatioTemporalRegion x r))))) // axiom label in BFO2 CLIF: [108-001] (forall (x) (iff (Occurrent x) (and (Entity x) (exists (y) (temporalPartOf y x))))) // axiom label in BFO2 CLIF: [079-001] occurrent ic IndependentContinuant a chair a heart a leg a molecule a spatial region an atom an orchestra. an organism the bottom right portion of a human torso the interior of your mouth A continuant that is a bearer of quality and realizable entity entities, in which other entities inhere and which itself cannot inhere in anything. b is an independent continuant = Def. b is a continuant which is such that there is no c and no t such that b s-depends_on c at t. (axiom label in BFO2 Reference: [017-002]) For any independent continuant b and any time t there is some spatial region r such that b is located_in r at t. (axiom label in BFO2 Reference: [134-001]) For every independent continuant b and time t during the region of time spanned by its life, there are entities which s-depends_on b during t. (axiom label in BFO2 Reference: [018-002]) (forall (x t) (if (IndependentContinuant x) (exists (r) (and (SpatialRegion r) (locatedInAt x r t))))) // axiom label in BFO2 CLIF: [134-001] (forall (x t) (if (and (IndependentContinuant x) (existsAt x t)) (exists (y) (and (Entity y) (specificallyDependsOnAt y x t))))) // axiom label in BFO2 CLIF: [018-002] (iff (IndependentContinuant a) (and (Continuant a) (not (exists (b t) (specificallyDependsOnAt a b t))))) // axiom label in BFO2 CLIF: [017-002] A continuant that is a bearer of quality and realizable entity entities, in which other entities inhere and which itself cannot inhere in anything. independent continuant s-region SpatialRegion BFO 2 Reference: Spatial regions do not participate in processes. Spatial region doesn't have a closure axiom because the subclasses don't exhaust all possibilites. An example would be the union of a spatial point and a spatial line that doesn't overlap the point, or two spatial lines that intersect at a single point. In both cases the resultant spatial region is neither 0-dimensional, 1-dimensional, 2-dimensional, or 3-dimensional. A spatial region is a continuant entity that is a continuant_part_of spaceR as defined relative to some frame R. (axiom label in BFO2 Reference: [035-001]) All continuant parts of spatial regions are spatial regions. (axiom label in BFO2 Reference: [036-001]) (forall (x y t) (if (and (SpatialRegion x) (continuantPartOfAt y x t)) (SpatialRegion y))) // axiom label in BFO2 CLIF: [036-001] (forall (x) (if (SpatialRegion x) (Continuant x))) // axiom label in BFO2 CLIF: [035-001] spatial region t-region TemporalRegion Temporal region doesn't have a closure axiom because the subclasses don't exhaust all possibilites. An example would be the mereological sum of a temporal instant and a temporal interval that doesn't overlap the instant. In this case the resultant temporal region is neither 0-dimensional nor 1-dimensional A temporal region is an occurrent entity that is part of time as defined relative to some reference frame. (axiom label in BFO2 Reference: [100-001]) All parts of temporal regions are temporal regions. (axiom label in BFO2 Reference: [101-001]) Every temporal region t is such that t occupies_temporal_region t. (axiom label in BFO2 Reference: [119-002]) (forall (r) (if (TemporalRegion r) (occupiesTemporalRegion r r))) // axiom label in BFO2 CLIF: [119-002] (forall (x y) (if (and (TemporalRegion x) (occurrentPartOf y x)) (TemporalRegion y))) // axiom label in BFO2 CLIF: [101-001] (forall (x) (if (TemporalRegion x) (Occurrent x))) // axiom label in BFO2 CLIF: [100-001] temporal region st-region SpatiotemporalRegion the spatiotemporal region occupied by a human life the spatiotemporal region occupied by a process of cellular meiosis. the spatiotemporal region occupied by the development of a cancer tumor A spatiotemporal region is an occurrent entity that is part of spacetime. (axiom label in BFO2 Reference: [095-001]) All parts of spatiotemporal regions are spatiotemporal regions. (axiom label in BFO2 Reference: [096-001]) Each spatiotemporal region at any time t projects_onto some spatial region at t. (axiom label in BFO2 Reference: [099-001]) Each spatiotemporal region projects_onto some temporal region. (axiom label in BFO2 Reference: [098-001]) Every spatiotemporal region occupies_spatiotemporal_region itself. Every spatiotemporal region s is such that s occupies_spatiotemporal_region s. (axiom label in BFO2 Reference: [107-002]) (forall (r) (if (SpatioTemporalRegion r) (occupiesSpatioTemporalRegion r r))) // axiom label in BFO2 CLIF: [107-002] (forall (x t) (if (SpatioTemporalRegion x) (exists (y) (and (SpatialRegion y) (spatiallyProjectsOntoAt x y t))))) // axiom label in BFO2 CLIF: [099-001] (forall (x y) (if (and (SpatioTemporalRegion x) (occurrentPartOf y x)) (SpatioTemporalRegion y))) // axiom label in BFO2 CLIF: [096-001] (forall (x) (if (SpatioTemporalRegion x) (Occurrent x))) // axiom label in BFO2 CLIF: [095-001] (forall (x) (if (SpatioTemporalRegion x) (exists (y) (and (TemporalRegion y) (temporallyProjectsOnto x y))))) // axiom label in BFO2 CLIF: [098-001] spatiotemporal region process Process process a process of cell-division, \ a beating of the heart a process of meiosis a process of sleeping the course of a disease the flight of a bird the life of an organism your process of aging. An occurrent that has temporal proper parts and for some time t, p s-depends_on some material entity at t. p is a process = Def. p is an occurrent that has temporal proper parts and for some time t, p s-depends_on some material entity at t. (axiom label in BFO2 Reference: [083-003]) BFO 2 Reference: The realm of occurrents is less pervasively marked by the presence of natural units than is the case in the realm of independent continuants. Thus there is here no counterpart of ‘object’. In BFO 1.0 ‘process’ served as such a counterpart. In BFO 2.0 ‘process’ is, rather, the occurrent counterpart of ‘material entity’. Those natural – as contrasted with engineered, which here means: deliberately executed – units which do exist in the realm of occurrents are typically either parasitic on the existence of natural units on the continuant side, or they are fiat in nature. Thus we can count lives; we can count football games; we can count chemical reactions performed in experiments or in chemical manufacturing. We cannot count the processes taking place, for instance, in an episode of insect mating behavior.Even where natural units are identifiable, for example cycles in a cyclical process such as the beating of a heart or an organism’s sleep/wake cycle, the processes in question form a sequence with no discontinuities (temporal gaps) of the sort that we find for instance where billiard balls or zebrafish or planets are separated by clear spatial gaps. Lives of organisms are process units, but they too unfold in a continuous series from other, prior processes such as fertilization, and they unfold in turn in continuous series of post-life processes such as post-mortem decay. Clear examples of boundaries of processes are almost always of the fiat sort (midnight, a time of death as declared in an operating theater or on a death certificate, the initiation of a state of war) (iff (Process a) (and (Occurrent a) (exists (b) (properTemporalPartOf b a)) (exists (c t) (and (MaterialEntity c) (specificallyDependsOnAt a c t))))) // axiom label in BFO2 CLIF: [083-003] An occurrent that has temporal proper parts and for some time t, p s-depends_on some material entity at t. process disposition Disposition disposition an atom of element X has the disposition to decay to an atom of element Y certain people have a predisposition to colon cancer children are innately disposed to categorize objects in certain ways. the cell wall is disposed to filter chemicals in endocitosis and exocitosis the cell wall is disposed to filter chemicals in endocytosis and exocytosis BFO 2 Reference: Dispositions exist along a strength continuum. Weaker forms of disposition are realized in only a fraction of triggering cases. These forms occur in a significant number of cases of a similar type [89 BFO 2 Reference: Dispositions exist along a strength continuum. Weaker forms of disposition are realized in only a fraction of triggering cases. These forms occur in a significant number of cases of a similar type. b is a disposition means: b is a realizable entity & b’s bearer is some material entity & b is such that if it ceases to exist, then its bearer is physically changed, & b’s realization occurs when and because this bearer is in some special physical circumstances, & this realization occurs in virtue of the bearer’s physical make-up. (axiom label in BFO2 Reference: [062-002]) If b is a realizable entity then for all t at which b exists, b s-depends_on some material entity at t. (axiom label in BFO2 Reference: [063-002]) (forall (x t) (if (and (RealizableEntity x) (existsAt x t)) (exists (y) (and (MaterialEntity y) (specificallyDepends x y t))))) // axiom label in BFO2 CLIF: [063-002] (forall (x) (if (Disposition x) (and (RealizableEntity x) (exists (y) (and (MaterialEntity y) (bearerOfAt x y t)))))) // axiom label in BFO2 CLIF: [062-002] disposition realizable RealizableEntity realizable entity the disposition of this piece of metal to conduct electricity. the disposition of your blood to coagulate the function of your reproductive organs the role of being a doctor the role of this boundary to delineate where Utah and Colorado meet A specifically dependent continuant that inheres in continuant entities and are not exhibited in full at every time in which it inheres in an entity or group of entities. The exhibition or actualization of a realizable entity is a particular manifestation, functioning or process that occurs under certain circumstances. To say that b is a realizable entity is to say that b is a specifically dependent continuant that inheres in some independent continuant which is not a spatial region and is of a type instances of which are realized in processes of a correlated type. (axiom label in BFO2 Reference: [058-002]) All realizable dependent continuants have independent continuants that are not spatial regions as their bearers. (axiom label in BFO2 Reference: [060-002]) (forall (x t) (if (RealizableEntity x) (exists (y) (and (IndependentContinuant y) (not (SpatialRegion y)) (bearerOfAt y x t))))) // axiom label in BFO2 CLIF: [060-002] (forall (x) (if (RealizableEntity x) (and (SpecificallyDependentContinuant x) (exists (y) (and (IndependentContinuant y) (not (SpatialRegion y)) (inheresIn x y)))))) // axiom label in BFO2 CLIF: [058-002] realizable entity quality Quality quality the ambient temperature of this portion of air the color of a tomato the length of the circumference of your waist the mass of this piece of gold. the shape of your nose the shape of your nostril a quality is a specifically dependent continuant that, in contrast to roles and dispositions, does not require any further process in order to be realized. (axiom label in BFO2 Reference: [055-001]) If an entity is a quality at any time that it exists, then it is a quality at every time that it exists. (axiom label in BFO2 Reference: [105-001]) (forall (x) (if (Quality x) (SpecificallyDependentContinuant x))) // axiom label in BFO2 CLIF: [055-001] (forall (x) (if (exists (t) (and (existsAt x t) (Quality x))) (forall (t_1) (if (existsAt x t_1) (Quality x))))) // axiom label in BFO2 CLIF: [105-001] quality sdc SpecificallyDependentContinuant specifically dependent continuant Reciprocal specifically dependent continuants: the function of this key to open this lock and the mutually dependent disposition of this lock: to be opened by this key of one-sided specifically dependent continuants: the mass of this tomato of relational dependent continuants (multiple bearers): John’s love for Mary, the ownership relation between John and this statue, the relation of authority between John and his subordinates. the disposition of this fish to decay the function of this heart: to pump blood the mutual dependence of proton donors and acceptors in chemical reactions [79 the mutual dependence of the role predator and the role prey as played by two organisms in a given interaction the pink color of a medium rare piece of grilled filet mignon at its center the role of being a doctor the shape of this hole. the smell of this portion of mozzarella A continuant that inheres in or is borne by other entities. Every instance of A requires some specific instance of B which must always be the same. b is a relational specifically dependent continuant = Def. b is a specifically dependent continuant and there are n &gt; 1 independent continuants c1, … cn which are not spatial regions are such that for all 1 i &lt; j n, ci and cj share no common parts, are such that for each 1 i n, b s-depends_on ci at every time t during the course of b’s existence (axiom label in BFO2 Reference: [131-004]) b is a specifically dependent continuant = Def. b is a continuant & there is some independent continuant c which is not a spatial region and which is such that b s-depends_on c at every time t during the course of b’s existence. (axiom label in BFO2 Reference: [050-003]) Specifically dependent continuant doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. We're not sure what else will develop here, but for example there are questions such as what are promises, obligation, etc. (iff (RelationalSpecificallyDependentContinuant a) (and (SpecificallyDependentContinuant a) (forall (t) (exists (b c) (and (not (SpatialRegion b)) (not (SpatialRegion c)) (not (= b c)) (not (exists (d) (and (continuantPartOfAt d b t) (continuantPartOfAt d c t)))) (specificallyDependsOnAt a b t) (specificallyDependsOnAt a c t)))))) // axiom label in BFO2 CLIF: [131-004] (iff (SpecificallyDependentContinuant a) (and (Continuant a) (forall (t) (if (existsAt a t) (exists (b) (and (IndependentContinuant b) (not (SpatialRegion b)) (specificallyDependsOnAt a b t))))))) // axiom label in BFO2 CLIF: [050-003] A continuant that inheres in or is borne by other entities. Every instance of A requires some specific instance of B which must always be the same. specifically dependent continuant role Role John’s role of husband to Mary is dependent on Mary’s role of wife to John, and both are dependent on the object aggregate comprising John and Mary as member parts joined together through the relational quality of being married. the priest role the role of a boundary to demarcate two neighboring administrative territories the role of a building in serving as a military target the role of a stone in marking a property boundary the role of subject in a clinical trial the student role A realizable entity the manifestation of which brings about some result or end that is not essential to a continuant in virtue of the kind of thing that it is but that can be served or participated in by that kind of continuant in some kinds of natural, social or institutional contexts. BFO 2 Reference: One major family of examples of non-rigid universals involves roles, and ontologies developed for corresponding administrative purposes may consist entirely of representatives of entities of this sort. Thus ‘professor’, defined as follows,b instance_of professor at t =Def. there is some c, c instance_of professor role & c inheres_in b at t.denotes a non-rigid universal and so also do ‘nurse’, ‘student’, ‘colonel’, ‘taxpayer’, and so forth. (These terms are all, in the jargon of philosophy, phase sortals.) By using role terms in definitions, we can create a BFO conformant treatment of such entities drawing on the fact that, while an instance of professor may be simultaneously an instance of trade union member, no instance of the type professor role is also (at any time) an instance of the type trade union member role (any more than any instance of the type color is at any time an instance of the type length).If an ontology of employment positions should be defined in terms of roles following the above pattern, this enables the ontology to do justice to the fact that individuals instantiate the corresponding universals – professor, sergeant, nurse – only during certain phases in their lives. b is a role means: b is a realizable entity & b exists because there is some single bearer that is in some special physical, social, or institutional set of circumstances in which this bearer does not have to be& b is not such that, if it ceases to exist, then the physical make-up of the bearer is thereby changed. (axiom label in BFO2 Reference: [061-001]) (forall (x) (if (Role x) (RealizableEntity x))) // axiom label in BFO2 CLIF: [061-001] role fiat object fiat object part object-aggregate ObjectAggregate a collection of cells in a blood biobank. a swarm of bees is an aggregate of members who are linked together through natural bonds a symphony orchestra an organization is an aggregate whose member parts have roles of specific types (for example in a jazz band, a chess club, a football team) defined by fiat: the aggregate of members of an organization defined through physical attachment: the aggregate of atoms in a lump of granite defined through physical containment: the aggregate of molecules of carbon dioxide in a sealed container defined via attributive delimitations such as: the patients in this hospital the aggregate of bearings in a constant velocity axle joint the aggregate of blood cells in your body the nitrogen atoms in the atmosphere the restaurants in Palo Alto your collection of Meissen ceramic plates. An entity a is an object aggregate if and only if there is a mutually exhaustive and pairwise disjoint partition of a into objects BFO 2 Reference: object aggregates may gain and lose parts while remaining numerically identical (one and the same individual) over time. This holds both for aggregates whose membership is determined naturally (the aggregate of cells in your body) and aggregates determined by fiat (a baseball team, a congressional committee). ISBN:978-3-938793-98-5pp124-158#Thomas Bittner and Barry Smith, 'A Theory of Granular Partitions', in K. Munn and B. Smith (eds.), Applied Ontology: An Introduction, Frankfurt/Lancaster: ontos, 2008, 125-158. b is an object aggregate means: b is a material entity consisting exactly of a plurality of objects as member_parts at all times at which b exists. (axiom label in BFO2 Reference: [025-004]) (forall (x) (if (ObjectAggregate x) (and (MaterialEntity x) (forall (t) (if (existsAt x t) (exists (y z) (and (Object y) (Object z) (memberPartOfAt y x t) (memberPartOfAt z x t) (not (= y z)))))) (not (exists (w t_1) (and (memberPartOfAt w x t_1) (not (Object w)))))))) // axiom label in BFO2 CLIF: [025-004] object aggregate 3d-s-region ThreeDimensionalSpatialRegion a cube-shaped region of space a sphere-shaped region of space, A three-dimensional spatial region is a spatial region that is of three dimensions. (axiom label in BFO2 Reference: [040-001]) (forall (x) (if (ThreeDimensionalSpatialRegion x) (SpatialRegion x))) // axiom label in BFO2 CLIF: [040-001] three-dimensional spatial region site Site Manhattan Canyon) a hole in the interior of a portion of cheese a rabbit hole an air traffic control region defined in the airspace above an airport the Grand Canyon the Piazza San Marco the cockpit of an aircraft the hold of a ship the interior of a kangaroo pouch the interior of the trunk of your car the interior of your bedroom the interior of your office the interior of your refrigerator the lumen of your gut your left nostril (a fiat part – the opening – of your left nasal cavity) b is a site means: b is a three-dimensional immaterial entity that is (partially or wholly) bounded by a material entity or it is a three-dimensional immaterial part thereof. (axiom label in BFO2 Reference: [034-002]) (forall (x) (if (Site x) (ImmaterialEntity x))) // axiom label in BFO2 CLIF: [034-002] site object Object atom cell cells and organisms engineered artifacts grain of sand molecule organelle organism planet solid portions of matter star BFO 2 Reference: BFO rests on the presupposition that at multiple micro-, meso- and macroscopic scales reality exhibits certain stable, spatially separated or separable material units, combined or combinable into aggregates of various sorts (for example organisms into what are called ‘populations’). Such units play a central role in almost all domains of natural science from particle physics to cosmology. Many scientific laws govern the units in question, employing general terms (such as ‘molecule’ or ‘planet’) referring to the types and subtypes of units, and also to the types and subtypes of the processes through which such units develop and interact. The division of reality into such natural units is at the heart of biological science, as also is the fact that these units may form higher-level units (as cells form multicellular organisms) and that they may also form aggregates of units, for example as cells form portions of tissue and organs form families, herds, breeds, species, and so on. At the same time, the division of certain portions of reality into engineered units (manufactured artifacts) is the basis of modern industrial technology, which rests on the distributed mass production of engineered parts through division of labor and on their assembly into larger, compound units such as cars and laptops. The division of portions of reality into units is one starting point for the phenomenon of counting. BFO 2 Reference: Each object is such that there are entities of which we can assert unproblematically that they lie in its interior, and other entities of which we can assert unproblematically that they lie in its exterior. This may not be so for entities lying at or near the boundary between the interior and exterior. This means that two objects – for example the two cells depicted in Figure 3 – may be such that there are material entities crossing their boundaries which belong determinately to neither cell. Something similar obtains in certain cases of conjoined twins (see below). BFO 2 Reference: To say that b is causally unified means: b is a material entity which is such that its material parts are tied together in such a way that, in environments typical for entities of the type in question,if c, a continuant part of b that is in the interior of b at t, is larger than a certain threshold size (which will be determined differently from case to case, depending on factors such as porosity of external cover) and is moved in space to be at t at a location on the exterior of the spatial region that had been occupied by b at t, then either b’s other parts will be moved in coordinated fashion or b will be damaged (be affected, for example, by breakage or tearing) in the interval between t and t.causal changes in one part of b can have consequences for other parts of b without the mediation of any entity that lies on the exterior of b. Material entities with no proper material parts would satisfy these conditions trivially. Candidate examples of types of causal unity for material entities of more complex sorts are as follows (this is not intended to be an exhaustive list):CU1: Causal unity via physical coveringHere the parts in the interior of the unified entity are combined together causally through a common membrane or other physical covering\. The latter points outwards toward and may serve a protective function in relation to what lies on the exterior of the entity [13, 47 BFO 2 Reference: an object is a maximal causally unified material entity BFO 2 Reference: ‘objects’ are sometimes referred to as ‘grains’ [74 b is an object means: b is a material entity which manifests causal unity of one or other of the types CUn listed above & is of a type (a material universal) instances of which are maximal relative to this criterion of causal unity. (axiom label in BFO2 Reference: [024-001]) object gdc GenericallyDependentContinuant generically dependent continuant The entries in your database are patterns instantiated as quality instances in your hard drive. The database itself is an aggregate of such patterns. When you create the database you create a particular instance of the generically dependent continuant type database. Each entry in the database is an instance of the generically dependent continuant type IAO: information content entity. the pdf file on your laptop, the pdf file that is a copy thereof on my laptop the sequence of this protein molecule; the sequence that is a copy thereof in that protein molecule. A continuant that is dependent on one or other independent continuant bearers. For every instance of A requires some instance of (an independent continuant type) B but which instance of B serves can change from time to time. b is a generically dependent continuant = Def. b is a continuant that g-depends_on one or more other entities. (axiom label in BFO2 Reference: [074-001]) (iff (GenericallyDependentContinuant a) (and (Continuant a) (exists (b t) (genericallyDependsOnAt a b t)))) // axiom label in BFO2 CLIF: [074-001] A continuant that is dependent on one or other independent continuant bearers. For every instance of A requires some instance of (an independent continuant type) B but which instance of B serves can change from time to time. generically dependent continuant function Function the function of a hammer to drive in nails the function of a heart pacemaker to regulate the beating of a heart through electricity the function of amylase in saliva to break down starch into sugar BFO 2 Reference: In the past, we have distinguished two varieties of function, artifactual function and biological function. These are not asserted subtypes of BFO:function however, since the same function – for example: to pump, to transport – can exist both in artifacts and in biological entities. The asserted subtypes of function that would be needed in order to yield a separate monoheirarchy are not artifactual function, biological function, etc., but rather transporting function, pumping function, etc. A function is a disposition that exists in virtue of the bearer’s physical make-up and this physical make-up is something the bearer possesses because it came into being, either through evolution (in the case of natural biological entities) or through intentional design (in the case of artifacts), in order to realize processes of a certain sort. (axiom label in BFO2 Reference: [064-001]) (forall (x) (if (Function x) (Disposition x))) // axiom label in BFO2 CLIF: [064-001] function p-boundary ProcessBoundary the boundary between the 2nd and 3rd year of your life. p is a process boundary =Def. p is a temporal part of a process & p has no proper temporal parts. (axiom label in BFO2 Reference: [084-001]) Every process boundary occupies_temporal_region a zero-dimensional temporal region. (axiom label in BFO2 Reference: [085-002]) (forall (x) (if (ProcessBoundary x) (exists (y) (and (ZeroDimensionalTemporalRegion y) (occupiesTemporalRegion x y))))) // axiom label in BFO2 CLIF: [085-002] (iff (ProcessBoundary a) (exists (p) (and (Process p) (temporalPartOf a p) (not (exists (b) (properTemporalPartOf b a)))))) // axiom label in BFO2 CLIF: [084-001] process boundary 1d-t-region OneDimensionalTemporalRegion the temporal region during which a process occurs. BFO 2 Reference: A temporal interval is a special kind of one-dimensional temporal region, namely one that is self-connected (is without gaps or breaks). A one-dimensional temporal region is a temporal region that is extended. (axiom label in BFO2 Reference: [103-001]) (forall (x) (if (OneDimensionalTemporalRegion x) (TemporalRegion x))) // axiom label in BFO2 CLIF: [103-001] one-dimensional temporal region material MaterialEntity material entity a flame a forest fire a human being a hurricane a photon a puff of smoke a sea wave a tornado an aggregate of human beings. an energy wave an epidemic the undetached arm of a human being An independent continuant that is spatially extended whose identity is independent of that of other entities and can be maintained through time. BFO 2 Reference: Material entities (continuants) can preserve their identity even while gaining and losing material parts. Continuants are contrasted with occurrents, which unfold themselves in successive temporal parts or phases [60 BFO 2 Reference: Object, Fiat Object Part and Object Aggregate are not intended to be exhaustive of Material Entity. Users are invited to propose new subcategories of Material Entity. BFO 2 Reference: ‘Matter’ is intended to encompass both mass and energy (we will address the ontological treatment of portions of energy in a later version of BFO). A portion of matter is anything that includes elementary particles among its proper or improper parts: quarks and leptons, including electrons, as the smallest particles thus far discovered; baryons (including protons and neutrons) at a higher level of granularity; atoms and molecules at still higher levels, forming the cells, organs, organisms and other material entities studied by biologists, the portions of rock studied by geologists, the fossils studied by paleontologists, and so on.Material entities are three-dimensional entities (entities extended in three spatial dimensions), as contrasted with the processes in which they participate, which are four-dimensional entities (entities extended also along the dimension of time).According to the FMA, material entities may have immaterial entities as parts – including the entities identified below as sites; for example the interior (or ‘lumen’) of your small intestine is a part of your body. BFO 2.0 embodies a decision to follow the FMA here. A material entity is an independent continuant that has some portion of matter as proper or improper continuant part. (axiom label in BFO2 Reference: [019-002]) Every entity which has a material entity as continuant part is a material entity. (axiom label in BFO2 Reference: [020-002]) every entity of which a material entity is continuant part is also a material entity. (axiom label in BFO2 Reference: [021-002]) (forall (x) (if (MaterialEntity x) (IndependentContinuant x))) // axiom label in BFO2 CLIF: [019-002] (forall (x) (if (and (Entity x) (exists (y t) (and (MaterialEntity y) (continuantPartOfAt x y t)))) (MaterialEntity x))) // axiom label in BFO2 CLIF: [021-002] (forall (x) (if (and (Entity x) (exists (y t) (and (MaterialEntity y) (continuantPartOfAt y x t)))) (MaterialEntity x))) // axiom label in BFO2 CLIF: [020-002] material entity immaterial ImmaterialEntity BFO 2 Reference: Immaterial entities are divided into two subgroups:boundaries and sites, which bound, or are demarcated in relation, to material entities, and which can thus change location, shape and size and as their material hosts move or change shape or size (for example: your nasal passage; the hold of a ship; the boundary of Wales (which moves with the rotation of the Earth) [38, 7, 10 immaterial entity process-profile ProcessProfile On a somewhat higher level of complexity are what we shall call rate process profiles, which are the targets of selective abstraction focused not on determinate quality magnitudes plotted over time, but rather on certain ratios between these magnitudes and elapsed times. A speed process profile, for example, is represented by a graph plotting against time the ratio of distance covered per unit of time. Since rates may change, and since such changes, too, may have rates of change, we have to deal here with a hierarchy of process profile universals at successive levels One important sub-family of rate process profiles is illustrated by the beat or frequency profiles of cyclical processes, illustrated by the 60 beats per minute beating process of John’s heart, or the 120 beats per minute drumming process involved in one of John’s performances in a rock band, and so on. Each such process includes what we shall call a beat process profile instance as part, a subtype of rate process profile in which the salient ratio is not distance covered but rather number of beat cycles per unit of time. Each beat process profile instance instantiates the determinable universal beat process profile. But it also instantiates multiple more specialized universals at lower levels of generality, selected from rate process profilebeat process profileregular beat process profile3 bpm beat process profile4 bpm beat process profileirregular beat process profileincreasing beat process profileand so on.In the case of a regular beat process profile, a rate can be assigned in the simplest possible fashion by dividing the number of cycles by the length of the temporal region occupied by the beating process profile as a whole. Irregular process profiles of this sort, for example as identified in the clinic, or in the readings on an aircraft instrument panel, are often of diagnostic significance. The simplest type of process profiles are what we shall call ‘quality process profiles’, which are the process profiles which serve as the foci of the sort of selective abstraction that is involved when measurements are made of changes in single qualities, as illustrated, for example, by process profiles of mass, temperature, aortic pressure, and so on. b is a process_profile =Def. there is some process c such that b process_profile_of c (axiom label in BFO2 Reference: [093-002]) b process_profile_of c holds when b proper_occurrent_part_of c& there is some proper_occurrent_part d of c which has no parts in common with b & is mutually dependent on b& is such that b, c and d occupy the same temporal region (axiom label in BFO2 Reference: [094-005]) (forall (x y) (if (processProfileOf x y) (and (properContinuantPartOf x y) (exists (z t) (and (properOccurrentPartOf z y) (TemporalRegion t) (occupiesSpatioTemporalRegion x t) (occupiesSpatioTemporalRegion y t) (occupiesSpatioTemporalRegion z t) (not (exists (w) (and (occurrentPartOf w x) (occurrentPartOf w z))))))))) // axiom label in BFO2 CLIF: [094-005] (iff (ProcessProfile a) (exists (b) (and (Process b) (processProfileOf a b)))) // axiom label in BFO2 CLIF: [093-002] process profile 0d-t-region ZeroDimensionalTemporalRegion a temporal region that is occupied by a process boundary right now the moment at which a child is born the moment at which a finger is detached in an industrial accident the moment of death. temporal instant. A zero-dimensional temporal region is a temporal region that is without extent. (axiom label in BFO2 Reference: [102-001]) (forall (x) (if (ZeroDimensionalTemporalRegion x) (TemporalRegion x))) // axiom label in BFO2 CLIF: [102-001] zero-dimensional temporal region An L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of (2S,3S)-3-(ethoxycarbonyl)oxirane-2-carboxylic acid with the amino group of N-(3-methylbutyl)-L-leucinamide. PMID: 32142651 0 C17H30N2O5 InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1 SRVFFFJZQVENJC-IHRRRGAJSA-N 342.431 342.21547 O1[C@@H]([C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C)C(=O)OCC Beilstein:5354546 CAS:88321-09-9 PMID:26388830 Reaxys:5354546 ethyl (2S,3S)-3-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}carbamoyl)oxirane-2-carboxylate chebi_ontology E 64d E-64d E64d Ethyl (+)-(2S,3S)-2,3-epoxy-N-((S)-1-(isopentylcarbamoyl)-3-methylbutyl)succinamate Loxistatin aloxistatin aloxistatina aloxistatine aloxistatinum CHEBI:101381 aloxistatin Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 0.000548579903(13) u, or 0.51099906(15) MeV. -1 0.000548579903 0.0 KEGG:C05359 PMID:21614077 Wikipedia:Electron electron chebi_ontology Elektron beta beta(-) beta-particle e e(-) e- negatron CHEBI:10545 electron Reference: PMID: 10878288 0 C23H24N4O6 InChI=1S/C23H24N4O6/c1-14(28)25-17-7-5-16(6-8-17)24-13-18-21(29)26-23(31)27(22(18)30)11-10-15-4-9-19(32-2)20(12-15)33-3/h4-9,12-13,24H,10-11H2,1-3H3,(H,25,28)(H,26,29,31) YIYRLFJOQLGDMQ-UHFFFAOYSA-N 452.461 452.16958 CC(=O)NC1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)CCC3=CC(=C(C=C3)OC)OC LINCS:LSM-16879 chebi_ontology CHEBI:105516 N-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methylamino]phenyl]acetamide Reference: PMID: 12213263 0 C30H31FN2O InChI=1S/C30H31FN2O/c1-20-8-7-11-26-28(20)30(34)33(19-21-9-5-4-6-10-21)29(26)25-17-14-23(18-27(25)31)22-12-15-24(16-13-22)32(2)3/h4-7,9-18,20,26,28-29H,8,19H2,1-3H3/t20-,26+,28+,29+/m1/s1 OGOYFYBJGOZDCJ-SZOMIKIBSA-N 454.579 454.24204 C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N([C@H]2C3=C(C=C(C=C3)C4=CC=C(C=C4)N(C)C)F)CC5=CC=CC=C5 LINCS:LSM-18786 chebi_ontology CHEBI:107432 (3R,3aS,7R,7aS)-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-2-(phenylmethyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one Reference: PMID: 29526098 0 C17H20N6O2 InChI=1S/C17H20N6O2/c1-20-14-13(15(24)21(2)17(20)25)18-16(19-14)23-10-8-22(9-11-23)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,18,19) CYQZBNXFVGWVOS-UHFFFAOYSA-N 340.380 340.16477 CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N3CCN(CC3)C4=CC=CC=C4 LINCS:LSM-19603 chebi_ontology CHEBI:108226 1,3-dimethyl-8-(4-phenyl-1-piperazinyl)-7H-purine-2,6-dione Reference: PMID: 31969702 0 C28H30FN3O4 InChI=1S/C28H30FN3O4/c1-18-15-32(19(2)17-33)28(35)23-13-21(20-9-5-4-6-10-20)14-30-26(23)36-25(18)16-31(3)27(34)22-11-7-8-12-24(22)29/h4-14,18-19,25,33H,15-17H2,1-3H3/t18-,19+,25+/m0/s1 LKWROLXNVKNHNW-OSWQYVSFSA-N 491.555 491.22203 C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO LINCS:LSM-21396 chebi_ontology CHEBI:109969 2-fluoro-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide The (S)-enantiomer of carnitine. 0 C7H15NO3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1 PHIQHXFUZVPYII-LURJTMIESA-N 161.19894 161.10519 C[N+](C)(C)C[C@@H](O)CC([O-])=O Beilstein:4292316 CAS:541-14-0 KEGG:C15025 (3S)-3-hydroxy-4-(trimethylammonio)butanoate (S)-Carnitine (S)-carnitine chebi_ontology (+)-Carnitine Carnitine D-form D-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, inner salt D-Carnitine d-Carnitine CHEBI:11060 (S)-carnitine An EC 2.1.1.* (methyltransferases) inhibitor that interferes with the action of histamine N-methyltransferase (EC 2.1.1.8). chebi_ontology EC 2.1.1.8 (histamine N-methyltransferase) inhibitors EC 2.1.1.8 inhibitor EC 2.1.1.8 inhibitors S-adenosyl-L-methionine:histamine N-tele-methyltransferase inhibitor S-adenosyl-L-methionine:histamine N-tele-methyltransferase inhibitors S-adenosylmethionine-histamine N-methyltransferase inhibitor S-adenosylmethionine-histamine N-methyltransferase inhibitors histamine 1-methyltransferase inhibitor histamine 1-methyltransferase inhibitors histamine methyltransferase inhibitor histamine methyltransferase inhibitors histamine-methylating enzyme inhibitor histamine-methylating enzyme inhibitors imidazolemethyltransferase inhibitor imidazolemethyltransferase inhibitors CHEBI:110725 EC 2.1.1.8 (histamine N-methyltransferase) inhibitor A member of the class of 1,4-benzoquinones that is 1,4-bezoquinone in which the hydrogens at positions 2 and 5 are replaced by methyl and isopropyl groups, respectively. It is a natural compound isolated from Nigella sativa which has demonstrated promising chemotherapeutic activity. 0 C10H12O2 InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3 KEQHJBNSCLWCAE-UHFFFAOYSA-N 164.204 164.08373 CC(C)C1=CC(=O)C(C)=CC1=O CAS:490-91-5 FooDB:FDB013274 HMDB:HMDB0034732 KNApSAcK:C00010876 LINCS:LSM-24947 PDBeChem:IMW PMID:23135290 PMID:29519737 PMID:30422744 PMID:32074066 PMID:32133061 PMID:32560283 PMID:32588453 PMID:32596711 PMID:32608003 PMID:32610056 PMID:32618005 PMID:32620860 PMID:32637881 PMID:32652915 PMID:32767958 PMID:32774669 PMID:32774804 PMID:32793594 PMID:32843585 PMID:32860490 PMID:32867015 PMID:32901987 PMID:32920292 Reaxys:1939047 Wikipedia:Thymoquinone 2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione chebi_ontology 2-isopropyl-5-methyl-1,4-benzoquinone 2-isopropyl-5-methyl-p-benzoquinone 2-methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione 5-isopropyl-2-methyl-2,5-cyclohexadiene-1,4-dione TQ p-cymene-2,5-dione p-mentha-3,6-diene-2,5-dione thymoquinon CHEBI:113532 thymoquinone The conjugate base of gamma-amino-beta-hydroxybutyric acid arising from deprotonation of the carboxy group. -1 C4H8NO3 InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/p-1 YQGDEPYYFWUPGO-UHFFFAOYSA-M 118.11126 118.05097 NCC(O)CC([O-])=O CAS:352-21-6 KEGG:C03678 4-Amino-3-hydroxybutanoate chebi_ontology CHEBI:11955 4-amino-3-hydroxybutanoate Reference: PMID: 24391744 0 C20H22N2O5 InChI=1S/C20H22N2O5/c1-10-5-13(23)19-17(6-10)27-20(22)12(9-21)18(19)11-7-15(25-3)16(26-4)8-14(11)24-2/h7-8,10,18H,5-6,22H2,1-4H3 SQVQEPYBUYDLRQ-UHFFFAOYSA-N 370.400 370.15287 CC1CC2=C(C(C(=C(O2)N)C#N)C3=CC(=C(C=C3OC)OC)OC)C(=O)C1 LINCS:LSM-32699 chebi_ontology CHEBI:121256 2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1-benzopyran-3-carbonitrile Reference: PMID: 26565666 0 C24H23N5O2 InChI=1S/C24H23N5O2/c1-2-31-24(30)20-16-19(17-25)23(27-22(20)18-8-4-3-5-9-18)29-14-12-28(13-15-29)21-10-6-7-11-26-21/h3-11,16H,2,12-15H2,1H3 JZKXGDVUHZCZAG-UHFFFAOYSA-N 413.473 413.18518 CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCN(CC2)C3=CC=CC=N3)C4=CC=CC=C4 LINCS:LSM-33271 chebi_ontology CHEBI:121828 5-cyano-2-phenyl-6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinecarboxylic acid ethyl ester Reference: PMID: 21383145 0 C22H20N4 InChI=1S/C22H20N4/c1-16-11-13-18(14-12-16)26-22(24-20-10-6-5-9-19(20)23)15-21(25-26)17-7-3-2-4-8-17/h2-15,24H,23H2,1H3 PMUPQNIDIMQBFR-UHFFFAOYSA-N 340.422 340.16880 CC1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CC=C3)NC4=CC=CC=C4N LINCS:LSM-34585 chebi_ontology CHEBI:123143 N2-[2-(4-methylphenyl)-5-phenyl-3-pyrazolyl]benzene-1,2-diamine Benzoic acid substituted at the para position by a guanidino group. 0 C8H9N3O2 InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11) SXTSBZBQQRIYCU-UHFFFAOYSA-N 179.17600 179.06948 NC(=N)Nc1ccc(cc1)C(O)=O CHEBI:42695 Beilstein:2369015 CAS:16060-65-4 DrugBank:DB02459 PDBeChem:GBS PMID:10848923 PMID:1144503 PMID:28166217 Patent:JP2004284982 Reaxys:2369015 4-carbamimidamidobenzoic acid chebi_ontology 4-Guanidino-benzoic acid p-guanidinobenzoic acid CHEBI:125204 4-guanidinobenzoic acid An organic cation obtained by protonation of the tertiary amino group of amodiaquine; major species at pH 7.3. +1 C20H23ClN3O InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/p+1 OVCDSSHSILBFBN-UHFFFAOYSA-O 356.870 356.15242 C12=CC(=CC=C1C(=CC=N2)NC3=CC(=C(C=C3)O)C[NH+](CC)CC)Cl PMID:26427316 chebi_ontology amodiaquine amodiaquine cation CHEBI:131327 amodiaquine(1+) An organic cation obtained by protonation of the isoquinoline and secondary amino functions of N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide. +2 C20H22BrN3O2S InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/p+2 ZKZXNDJNWUTGDK-UHFFFAOYSA-P 448.380 447.06051 [H]C(C[NH2+]CCNS(=O)(=O)C1=CC=CC2=C1C=C[NH+]=C2)=C([H])C1=CC=C(Br)C=C1 5-[(2-{[3-(4-bromophenyl)prop-2-en-1-yl]azaniumyl}ethyl)sulfamoyl]isoquinolin-2-ium chebi_ontology CHEBI:131489 N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+) Any bacterial metabolite produced during a metabolic reaction in Mycoplasma genitalium. chebi_ontology Mycoplasma genitalium metabolites CHEBI:131604 Mycoplasma genitalium metabolite A carboxylic acid anion resulting from the deprotonation of the carboxy group of a dicarboxylic acid monoester. chebi_ontology CHEBI:131605 dicarboxylic acid monoester(1-) A class of carbonyl compound encompassing dicarboxylic acids and any derivatives obtained by substitution of either one or both of the carboxy hydrogens. chebi_ontology dicarboxylic acids and derivatives CHEBI:131927 dicarboxylic acids and O-substituted derivatives Any member of the class of benzoquinones that is 1,4-benzoquinone or its C-substituted derivatives. 0 C6O2R4 104.063 103.98983 O=C1C(*)=C(*)C(=O)C(*)=C1* chebi_ontology a quinone p-benzoquinones para-benzoquinones CHEBI:132124 1,4-benzoquinones Any aromatic amide obtained by acylation of aniline. 0 C7H6NOR 120.12860 120.04494 [*]C(=O)Nc1ccccc1 KEGG:C01402 PMID:23535982 PMID:23968552 PMID:24273122 PMID:6205897 chebi_ontology N-phenyl amide N-phenyl amides an anilide CHEBI:13248 anilide A bisbenzylisoquinoline alkaloid that is (1beta)- berbaman which has been substituted by methyl groups at the 2 and 2' positions, by methoxy groups at the 6, 6', and 12 positions, and by a hydroxy group at position 7. Isolated from Stephania tetrandra, it has been found to possess neuroprotective and anti-tumour activity. 0 C37H40N2O6 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 IIQSJHUEZBTSAT-VMPREFPWSA-N 608.725 608.28864 O1C=2C=C3C(=CC2OC)CCN([C@H]3CC4=CC=C(OC=5C=C(C[C@@]6(N(CCC=7C6=C1C(O)=C(OC)C7)C)[H])C=CC5OC)C=C4)C CAS:436-77-1 PMID:18161288 PMID:19428795 PMID:19764054 PMID:20030508 PMID:20208355 PMID:21418191 PMID:22130369 PMID:22720080 PMID:23112944 PMID:23401195 PMID:23452799 PMID:23596478 PMID:24568493 PMID:24856768 PMID:25539072 PMID:25645647 PMID:25754692 PMID:25872479 PMID:26408176 PMID:26512898 PMID:26893655 Reaxys:78975 Wikipedia:Fangchinoline (1beta)-6,6',12-trimethoxy-2,2'-dimethylberbaman-7-ol chebi_ontology (+)-fangchinoline (+)-limacine (1beta)-2,2'-dimethyl-6,6',12-trimethoxyberbaman-7-ol 7-O-demethyltetrandrine CHEBI:132893 fangchinoline A monocarboxylic acid anion that is the conjugate base of ibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3. -1 C13H17O2 InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1 HEFNNWSXXWATRW-UHFFFAOYSA-M 205.273 205.12340 C=1C=C(C=CC1C(C(=O)[O-])C)CC(C)C Reaxys:4784081 2-[4-(2-methylpropyl)phenyl]propanoate chebi_ontology ibuprofen ibuprofen anion CHEBI:132922 ibuprofen(1-) chebi_ontology CHEBI:132943 aspartate An octadecenoate in which the double bond is at C-9. -1 C18H33O2 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1 ZQPPMHVWECSIRJ-UHFFFAOYSA-M 281.454 281.24860 C(=CCCCCCCCC)CCCCCCCC(=O)[O-] octadec-9-enoate chebi_ontology 9-octadecenoate C18:1, n-9(1-) Delta(9)-octadecenoate CHEBI:132944 octadec-9-enoate A complex organic heterotetracyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. 0 C49H55N9O7 InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1 BVAZQCUMNICBAQ-PZHYSIFUSA-N 882.019 881.42245 C=1C(C2=CN=C(N2)[C@]3(N(CCC3)C([C@H](C(C)C)NC(=O)OC)=O)[H])=CC4=C(C1)N5C(=C4)C=6C=CC(=CC6O[C@H]5C=7C=CC=CC7)C=8NC(=NC8)[C@@]9(CCCN9C(=O)[C@@H](NC(=O)OC)C(C)C)[H] CAS:1370468-36-2 Drug_Central:5080 KEGG:D10625 PMID:24127258 PMID:25467591 PMID:26303801 PMID:26371152 PMID:26456905 PMID:26532861 PMID:26818134 PMID:26849059 PMID:26926625 PMID:26927874 PMID:26933896 PMID:26938699 PMID:26943930 PMID:27091555 PMID:27403342 PMID:27418810 PMID:27440554 Reaxys:22434581 Wikipedia:Elbasvir methyl {(2S)-1-[(2S)-2-{4-[(6S)-3-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate chebi_ontology MK 8742 MK-8742 MK8742 elbasvir CHEBI:132967 elbasvir A drug that makes increases the sensitivity of tumour cells to radiation therapy. PMID:12520460 Wikipedia:Radiosensitizer chebi_ontology radiosensitiser radiosensitisers radiosensitising agent radiosensitising agents radiosensitizer radiosensitizers radiosensitizing agents CHEBI:132992 radiosensitizing agent A type of benzylisoquinoline alkaloid whose structures are built up of two benzylisoquinoline units linked by ether bridges. Various structural patterns resulting from additional bridging between the two units by direct carbon-carbon bridging or by methylenedioxy groups are common. PMID:1955879 PMID:2191354 PMID:3323421 chebi_ontology bis(benzylisoquinoline) alkaloid bis(benzylisoquinoline) alkaloids bis-benzylisoquinoline alkaloid bis-benzylisoquinoline alkaloids bisbenzylisoquinoline alkaloids CHEBI:133004 bisbenzylisoquinoline alkaloid An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-lysine; major species at pH 7.3. 0 C6H14N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-N 146.188 146.10553 [O-]C([C@H](CCCCN)[NH3+])=O (2S)-6-amino-2-azaniumylhexanoate chebi_ontology L-lysine Lys lysine zwitterion CHEBI:133538 L-lysine zwitterion An N-acylethanolamine in which the acyl group contains 18 carbons and 1 double bond. 0 C20H37NO2 323.514 323.28243 N(C(*)=O)CCO chebi_ontology NAE 18:1 CHEBI:134158 N-acylethanolamine 18:1 Any organic compound having an initial boiling point less than or equal to 250 degreeC (482 degreeF) measured at a standard atmospheric pressure of 101.3 kPa. Wikipedia:Volatile_organic_compound chebi_ontology VOC VOCs volatile organic compounds CHEBI:134179 volatile organic compound An alkanesulfonate in which the carbon at position 1 is attached to R, which can represent hydrogens, a carbon chain, or other groups. -1 CH2O3SR 94.091 93.97246 C(S([O-])(=O)=O)* CHEBI:22318 MetaCyc:Alkanesulfonates chebi_ontology alkanesulfonate oxoanions alkanesulfonates an alkanesulfonate CHEBI:134249 alkanesulfonate oxoanion A member of the class of pyrazines that is pyrazine substituted by aminocarbonyl, hydroxy and fluoro groups at positions 2, 3 and 6, respectively. It is an anti-viral agent that inhibits RNA-dependent RNA polymerase of several RNA viruses and is approved for the treatment of influenza in Japan. PMID: 32020029 https://www.drugbank.ca/drugs/DB12466 0 C5H4FN3O2 InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) ZCGNOVWYSGBHAU-UHFFFAOYSA-N 157.104 157.02875 NC(=O)C1=NC(F)=CN=C1O CAS:259793-96-9 Chemspider:431002 DrugBank:DB12466 Drug_Central:4887 KEGG:D09537 PMCID:PMC7971419 PMID:28105854 PMID:28324644 PMID:28465146 PMID:28769016 PMID:29289664 PMID:29289666 PMID:29369776 PMID:29765101 PMID:29936152 PMID:29982696 PMID:30715325 PMID:30951731 PMID:31195019 PMID:31507197 PMID:31673977 PMID:32174453 PMID:32553844 PMID:32645335 PMID:32834770 PMID:32836314 PMID:32863356 PMID:33108587 PMID:33232871 PMID:33268271 PMID:33418497 PMID:33451007 PMID:33457366 PMID:33478340 PMID:33494498 PMID:33526596 PMID:33649117 PMID:33859168 Reaxys:9697246 Wikipedia:Favipiravir 6-fluoro-3-hydroxypyrazine-2-carboxamide chebi_ontology 6-fluoro-3-hydroxy-2-pyrazinecarboxamide Areplivir Avifavir Avigan Favilavir Favipira T 705 T-705 T705 fapilavir favipiravir favipiravirum CHEBI:134722 favipiravir PMID: 32373347 0 C22H25BrN2O3S InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3 KCFYEAOKVJSACF-UHFFFAOYSA-N 477.416 476.07693 C(OCC)(=O)C=1C=2C(N(C)C1CSC3=CC=CC=C3)=CC(Br)=C(O)C2CN(C)C CAS:131707-25-0 Drug_Central:4868 chebi_ontology arbidol arbidole CHEBI:134730 umifenovir PMID: 24841273 0 C18H22ClNO InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3 KKHPNPMTPORSQE-UHFFFAOYSA-N 303.827 303.13899 C(OCCN(C)C)(C)(C1=CC=C(C=C1)Cl)C2=CC=CC=C2 CAS:77-38-3 Drug_Central:617 HMDB:HMDB0240223 chebi_ontology chlorphenoxamine hydrochloride CHEBI:135288 chlorphenoxamine PMID: 28855003; PMID: 30711575; PMID: 27550352 Reference: PMID: 32470470 https://www.drugbank.ca/drugs/DB12598 0 C19H17N5O2 InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24) MQQNFDZXWVTQEH-UHFFFAOYSA-N 347.371 347.13822 C(=N)(N)C1=CC=2C(C=C1)=CC(=CC2)OC(=O)C3=CC=C(C=C3)NC(=N)N CAS:81525-10-2 Drug_Central:1867 chebi_ontology FUT-175 nafamostat HCl nafamostat dihydrochloride nafamostat hydrochloride nafamostat mesilate nafamostat mesylate nafamstat ronastat CHEBI:135466 nafamostat A benzoate ester resulting from the formal condensation of the carboxy group of 4-guanidinobenzoic acid with the hydroxy group of 2-(dimethylamino)-2-oxoethyl (4-hydroxyphenyl)acetate. It is a potent inhibitor of the human transmembrane protease serine 2 (TMPRSS2) and its mesylate salt is currently under investigation for its effectiveness in COVID-19 patients. PMID: 28855003; PMID: 25666761 PMID: 32142651 Reference: PMID: 22496216 https://www.drugbank.ca/drugs/DB13729 0 C20H22N4O5 InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23) XASIMHXSUQUHLV-UHFFFAOYSA-N 398.419 398.15902 CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=N)C=C2)C=C1 CAS:59721-28-7 Chemspider:2440 DrugBank:DB13729 Drug_Central:471 KEGG:D07606 PMCID:PMC7809394 PMID:23412700 PMID:26166259 PMID:26887332 PMID:33176395 PMID:33225308 PMID:33505639 PMID:33564221 PMID:33676899 PMID:7341342 Wikipedia:Camostat 4-{2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl}phenyl 4-carbamimidamidobenzoate chebi_ontology 4-{2-[(dimethylcarbamoyl)methoxy]-2-oxoethyl}phenyl 4-carbamimidamidobenzoate N,N-dimethylcarbamoylmethyl 4-(4-guanidinobenzoyloxy)phenylacetate camostat camostatum CHEBI:135632 camostat PMID: 30893774; PMID: 24841273 0 C27H32ClNO2 InChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3 SYHDSBBKRLVLFF-UHFFFAOYSA-N 438.002 437.21216 C(CC1=CC=C(C=C1)Cl)(O)(C2=CC=C(C=C2)OCCN(CC)CC)C3=CC=C(C=C3)C CAS:78-41-1 Drug_Central:2761 chebi_ontology clotrox metasclene metasqualene trianel triparin tropalin CHEBI:135714 triparanol PMID: 32366720 https://www.drugbank.ca/drugs/DB06401 0 C30H34N2O3 InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3 UCJGJABZCDBEDK-UHFFFAOYSA-N 470.604 470.25694 C(N1C(=C(C2=C1C=CC(=C2)O)C)C3=CC=C(C=C3)O)C4=CC=C(C=C4)OCCN5CCCCCC5 CAS:198481-32-2 Drug_Central:4334 chebi_ontology TSE-424 TSE424 bazedoxifene acetate conbriza CHEBI:135947 bazedoxifene A diol in which the two hydroxy groups are on different carbon atoms, usually but not necessarily adjacent. glycols chebi_ontology Glykol CHEBI:13643 glycol Organonitrogen compounds that have the general structure R(1)(R(2))C=N(O)OH (R(1),R(2) = H, organyl). They are tautomers of C-nitro compounds. 0 CHNO2R2 59.024 59.00073 C(*)(=[N+](O)[O-])* chebi_ontology aci-nitro compounds oxime N-oxide oxime N-oxides CHEBI:136622 aci-nitro compound An organic group derived from any 3-oxo-Delta(4)-steroid. 0 C6H6O 94.111 94.04186 C1=C(C*)*C(CC1=O)* chebi_ontology a 3-oxo-Delta4-steroid group CHEBI:136849 3-oxo-Delta(4)-steroid group A compound that, on administration, undergoes conversion by biochemical (enzymatic), chemical (possibly following an enzymatic step), or physical (e.g. photochemical) activation processes before becoming the active agent for which it is a pro-agent. PMID:26449612 chebi_ontology pro-agents proagent proagents CHEBI:136859 pro-agent Any steroid that has beta-configuration at position 5. chebi_ontology 5beta steroids 5beta-steroid 5beta-steroids CHEBI:136889 5beta steroid A member of the class of thienotriazolodiazepines that is the tert-butyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. An inhibitor of bromodomain-containing protein 4 that exhibits anti-cancer and cardioprotective properties. Reference: PMID: 24391744 0 C23H25ClN4O2S InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1 DNVXATUJJDPFDM-KRWDZBQOSA-N 456.990 456.13867 C(=O)(OC(C)(C)C)C[C@H]1C=2N(C3=C(C(=N1)C4=CC=C(C=C4)Cl)C(=C(S3)C)C)C(=NN2)C CHEBI:95080 CAS:1268524-70-4 LINCS:LSM-6332 PDBeChem:JQ1 PMID:20871596 PMID:23911322 PMID:26206333 PMID:26733615 PMID:26791045 PMID:26830473 PMID:26908627 PMID:27117003 PMID:27292261 PMID:27440272 PMID:27443262 PMID:27528027 PMID:27531767 PMID:27539364 PMID:27572308 PMID:27573714 PMID:27758824 PMID:27764802 PMID:27864418 PMID:28026145 PMID:28059436 PMID:28063381 PMID:28100400 PMID:28103888 PMID:28105454 PMID:28107481 PMID:28118076 PMID:28134933 PMID:28143717 PMID:28248992 PMID:28254412 PMID:28270499 PMID:28275007 PMID:28322577 PMID:28356707 PMID:28368473 PMID:28418907 PMID:28467486 PMID:28484091 PMID:28490802 PMID:28504695 PMID:28515341 Reaxys:21994154 Wikipedia:JQ1 JQ1 tert-butyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate chebi_ontology (+)-JQ1 (S)-(+)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-6-yl)acetate (S)-JQ1 JQ1 Compound TEN-010 CHEBI:137113 JQ1 Any inhibitor of bromodomain-containing protein 4 (BRD4). Wikipedia:BRD4 chebi_ontology BRD4 inhibitor BRD4 inhibitors bromodomain-containing protein 4 inhibitors CHEBI:137114 bromodomain-containing protein 4 inhibitor Any primary amine in which the substituent attached to nitrogen is an alkyl group. 0 H2NR 16.023 16.01872 N[*] CHEBI:2587 KEGG:C01664 Alkylamine chebi_ontology CHEBI:13759 alkylamine An organic cation obtained by protonation of the amino group of any tertiary amino compound. +1 HNR3 15.015 15.01090 [NH+](*)(*)* chebi_ontology a tertiary amine tertiary amine(1+) tertiary ammonium ions CHEBI:137982 tertiary ammonium ion Any compound that can disrupt the functions of the endocrine (hormone) system PMID:27929035 PMID:28356401 PMID:28526231 Wikipedia:Endocrine_disruptor chebi_ontology endocrine disrupting chemical endocrine disrupting chemicals endocrine disrupting compound endocrine disrupting compounds endocrine disruptors endocrine-disrupting chemical endocrine-disrupting chemicals hormonally active agent hormonally active agents CHEBI:138015 endocrine disruptor Any inhibitor of ATPase motor cytoplasmic dynein. chebi_ontology ATPase motor cytoplasmic dynein inhibitors CHEBI:138090 ATPase motor cytoplasmic dynein inhibitor A Bronsted acid derived from one or more inorganic compounds. Inorganic acids (also known as mineral acids) form hydrons and conjugate base ions when dissolved in water. Wikipedia:Mineral_acid chebi_ontology inorganic acids mineral acid mineral acids CHEBI:138103 inorganic acid Any main group molecular entity that is gaseous at standard temperature and pressure (STP; 0degreeC and 100 kPa). Wikipedia:https://en.wikipedia.org/wiki/Gas chebi_ontology gas molecular entities gaseous molecular entities gaseous molecular entity CHEBI:138675 gas molecular entity Any compound that induces the process of autophagy (the self-digestion of one or more components of a cell through the action of enzymes originating within the same cell). chebi_ontology autophagocytosis inducer autophagocytosis inducers autophagy inducers CHEBI:138880 autophagy inducer -1 CH2NO2 InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1 KXDHJXZQYSOELW-UHFFFAOYSA-M 60.03212 60.00910 NC([O-])=O Beilstein:3903503 CAS:302-11-4 Gmelin:239604 carbamate chebi_ontology Carbamat Karbamat carbamate ion carbamic acid, ion(1-) CHEBI:13941 carbamate An EC 4.1.1.* (carboxy-lyase) inhibitor that interferes with the action of ornithine decarboxylase (EC 4.1.1.17). chebi_ontology EC 4.1.1.17 (ornithine decarboxylase) inhibitors EC 4.1.1.17 inhibitor EC 4.1.1.17 inhibitors L-ornithine carboxy-lyase (putrescine-forming) inhibitor L-ornithine carboxy-lyase (putrescine-forming) inhibitors L-ornithine carboxy-lyase inhibitor L-ornithine carboxy-lyase inhibitors ODC inhibitor ODC inhibitors SpeC inhibitor SpeC inhibitors CHEBI:139556 EC 4.1.1.17 (ornithine decarboxylase) inhibitor An alpha-oxyketone that has a hydroxy group as the alpha-oxy moiety. PMID:15326516 PMID:19908854 PMID:20382022 PMID:23295224 chebi_ontology alpha-hydroxy ketones alpha-hydroxy-ketone alpha-hydroxy-ketones alpha-hydroxyketone alpha-hydroxyketones CHEBI:139588 alpha-hydroxy ketone An alpha-hydroxy ketone in which the carbonyl group and the hydroxy group are linked by a -CH2 (methylene) group. 0 C2H3O2R 59.044 59.01330 *C(C(O)([H])[H])=O chebi_ontology primary alpha-hydroxy ketones primary alpha-hydroxy-ketone primary alpha-hydroxy-ketones primary alpha-hydroxyketone primary alpha-hydroxyketones CHEBI:139590 primary alpha-hydroxy ketone An alpha-hydroxy ketone in which the carbonyl group and the hydroxy group are linked by a carbon bearing two organyl groups. 0 C2HO2R3 57.028 56.99765 C(C(=O)*)(O)(*)* chebi_ontology tertiary alpha-hydroxy ketones tertiary alpha-hydroxy-ketone tertiary alpha-hydroxy-ketones tertiary alpha-hydroxyketone tertiary alpha-hydroxyketones CHEBI:139592 tertiary alpha-hydroxy ketone A carboxamide resulting from the formal condensation of a carboxylic acid with ammonia; formula RC(=O)NH2. 0 CH2NOR 44.033 44.01364 N(C(*)=O)([H])[H] chebi_ontology primary carboxamides CHEBI:140324 primary carboxamide A carboxamide resulting from the formal condensation of a carboxylic acid with a primary amine; formula RC(=O)NHR(1). 0 CHNOR2 43.025 43.00581 N(C(*)=O)(*)[H] chebi_ontology secondary carboxamides CHEBI:140325 secondary carboxamide A carboxamide resulting from the formal condensation of a carboxylic acid with a secondary amine; formula RC(=O)NHR(1)R(2). 0 CNOR3 42.017 41.99799 N(C(*)=O)(*)* chebi_ontology tertiary carboxamides CHEBI:140326 tertiary carboxamide Any flavanone in which the chiral centre at position 2 has S-configuration. 0 C15H3O2R9 215.184 215.01330 O1C2=C(C(C[C@H]1C3=C(C(=C(C(=C3*)*)*)*)*)=O)C(=C(C(=C2*)*)*)* MetaCyc:2S-Flavanones chebi_ontology (2S)-flavan-4-ones (2S)-flavanone (2S)-flavanones a (2S)-flavan-4-one CHEBI:140377 (2S)-flavan-4-one A carboxylic ester resulting from the formal condensation of a carboxylic acid with tert-butanol. 0 C5H9O2R 101.124 101.06025 C(OC(C)(C)C)(*)=O chebi_ontology 1,1-dimethylethyl ester 1,1-dimethylethyl esters t-butyl ester t-butyl esters tert-butyl esters CHEBI:140402 tert-butyl ester A member of the class of isoindoles that is isoindole in which the amino group has been acylated by a 2,4-dihydroxy-5-isopropylbenzoyl group and in which position 5 of the isoidole moiety has been substituted by a (4-methylpiperazin-1-yl)methyl group. A second-generation Hsp90 inhibitor. Reference: PMID: 33330614 0 C24H31N3O3 InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3 IFRGXKKQHBVPCQ-UHFFFAOYSA-N 409.522 409.23654 C(=O)(C1=CC(=C(C=C1O)O)C(C)C)N2CC3=C(C2)C=CC(=C3)CN4CCN(CC4)C CAS:912999-49-6 DrugBank:DB06306 KEGG:D10719 PDBeChem:XJX PMCID:PMC4638428 PMID:20662534 PMID:21538821 PMID:22181674 PMID:22714264 PMID:23186098 PMID:24156782 PMID:25336693 PMID:25349308 PMID:26082332 PMID:26248657 PMID:26452257 PMID:26627081 PMID:27156227 PMID:27197266 PMID:27321499 PMID:27673365 PMID:28679777 PMID:31638190 Reaxys:18536397 (2,4-dihydroxy-5-isopropylphenyl){5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydro-2H-isoindol-2-yl}methanone chebi_ontology (2,4-dihydroxy-5-isopropylphenyl)-(5-(4-methylpiperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl)methanone AT 13387 AT-13387 AT13387 onalespib onalespibum CHEBI:140592 onalespib Any saturated fatty acid containing 4 carbons. 0 CHO2R 45.017 44.99765 *C(O)=O chebi_ontology CHEBI:140601 fatty acid 4:0 A primary ammonium ion resulting from the protonation of the amino group of L-tyrosinal. +1 C9H12NO2 InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/p+1/t8-/m0/s1 DXGAIOIQACHYRK-QMMMGPOBSA-O 166.197 166.08626 O=C[C@@H]([NH3+])CC=1C=CC(=CC1)O MetaCyc:CPD-21526 PMID:23281040 (2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-aminium chebi_ontology (2S)-1-(p-hydroxyphenyl)-3-oxopropan-2-aminium L-tyrosinal CHEBI:141668 L-tyrosinal(1+) Any carbobycyclic compound that is an hexahydronaphthalene or a compound obtained from an hexahydronaphthalene by formal substitution of one or more hydrogens. chebi_ontology CHEBI:142348 hexahydronaphthalenes A organic ion resulting from the deprotonation of the hydroxy group of any oxime. -1 CNO 42.017 41.99799 C(*)(=N[O-])* oxime anion chebi_ontology oximate oximates oxime anions CHEBI:142513 oxime anion A member of the class of quinazolines that is quinazoline which is substituted at positions 2, 5 and 8 by 2-amino-1H-benzimidazol-1-yl, benzylnitrilo and methoxy groups, respectively. It is a ATP-competetive inhibitor of AAA ATPase p97, also known as valosin-containing protein (VCP). Reference: PMID: 23316025 0 C23H20N6O InChI=1S/C23H20N6O/c1-30-19-13-7-10-16-20(19)27-23(28-21(16)25-14-15-8-3-2-4-9-15)29-18-12-6-5-11-17(18)26-22(29)24/h2-13H,14H2,1H3,(H2,24,26)(H,25,27,28) NHAMBLRUUJAFOY-UHFFFAOYSA-N 396.445 396.16986 N1=C(N2C(N)=NC=3C=CC=CC32)N=C(C=4C1=C(C=CC4)OC)NCC=5C=CC=CC5 CAS:1346527-98-7 PMID:23316025 PMID:24878061 PMID:25377500 2-(2-amino-1H-benzimidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine ML240 chebi_ontology 2-(2-amino-1H-benzimidazol-1-yl)-8-methoxy-N-(phenylmethyl)-4-quinazolinamine 2-(2-amino-1H-benzo[d]imidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine ML 240 ML-240 CHEBI:143014 ML240 A D-alpha-amino acid zwitterion arising from the transfer of a proton from the carboxy to the amino group of D-leucine; major species at pH 7.3. 0 C6H13NO2 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 ROHFNLRQFUQHCH-RXMQYKEDSA-N 131.173 131.09463 [O-]C([C@@H](CC(C)C)[NH3+])=O MetaCyc:CPD-12150 PMID:24419381 (2R)-2-azaniumyl-4-methylpentanoate chebi_ontology D-leu D-leucine CHEBI:143079 D-leucine zwitterion An alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group -1 C5H8NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1 WHUUTDBJXJRKMK-UHFFFAOYSA-M 146.12136 146.04588 [NH3+]C(CCC([O-])=O)C([O-])=O Gmelin:327908 glutamate(1-) hydrogen glutamate chebi_ontology 2-ammoniopentanedioate glutamate glutamic acid monoanion CHEBI:14321 glutamate(1-) -1 C2H2NO2R 72.043 72.00855 [O-]C(C(N*)*)=O chebi_ontology C-terminal amino acid residue amino acid carboxylate group(1-) CHEBI:143819 C-terminal amino acid residue(1-) A member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by {3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}nitrilo, (oxan-4-yl)nitrilo and ethyl groups at positions 3,5 and 6, respectively. It is a potent inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.29 nM and 0.73 nM, respectively). Approved by the FDA for the treatment of acute myeloid leukemia in patients who have a FLT3 gene mutation. PMID: 32366720 https://www.drugbank.ca/drugs/DB12141 0 C29H44N8O3 InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34) GYQYAJJFPNQOOW-UHFFFAOYSA-N 552.724 552.35364 CCC1=NC(C(=O)N)=C(NC2=CC=C(N3CCC(CC3)N4CCN(C)CC4)C(OC)=C2)N=C1NC5CCOCC5 CAS:1254053-43-4 DrugBank:DB12141 KEGG:D10709 PMCID:PMC6817455 PMID:26279055 PMID:27908881 PMID:28516360 PMID:28645776 PMID:29498296 PMID:30039554 PMID:30514344 PMID:30721452 PMID:30936061 PMID:31069015 PMID:31122910 PMID:31203997 PMID:31320594 PMID:31454267 PMID:31469903 PMID:31528345 PMID:31665578 PMID:31692922 Wikipedia:Gilteritinib 6-ethyl-3-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino}-5-(tetrahydro-2H-pyran-4-ylamino)pyrazine-2-carboxamide chebi_ontology 6-ethyl-3-((3-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)-2-pyrazinecarboxamide 6-ethyl-3-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino}-5-[(oxan-4-yl)amino]pyrazine-2-carboxamide ASP 2215 ASP-2215 ASP2215 Xospata gilteritinib gilteritinibum CHEBI:145372 gilteritinib A piperidinium ion resulting from the protonation of amino group of donepezil. +1 C24H30NO3 InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/p+1 ADEBPBSSDYVVLD-UHFFFAOYSA-O 380.507 380.22202 C1(=C(C=C2C(=C1)CC(C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC 1-benzyl-4-[(5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]piperidinium chebi_ontology CHEBI:145498 donepezil (1+) A member of the class of indanones that is 5,6-dimethoxyindan-1-one which is substituted at position 2 by an (N-benzylpiperidin-4-yl)methyl group. 0 C24H29NO3 InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 ADEBPBSSDYVVLD-UHFFFAOYSA-N 379.500 379.21474 C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)OC 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one chebi_ontology CHEBI:145499 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one A piperidinium ion resulting from the protonation of the amino group of (R)-donepezil. +1 C24H30NO3 InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/p+1/t20-/m1/s1 ADEBPBSSDYVVLD-HXUWFJFHSA-O 380.507 380.22202 C1(=C(C=C2C(=C1)C[C@](C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC (2R)-1-benzyl-4-[(5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]piperidinium chebi_ontology CHEBI:145502 (R)-donepezil(1+) chebi_ontology CHEBI:145503 (S)-donepezil(1+) A macrolide in which the macrocyclic lactone ring includes an amide group. PMID:11678663 PMID:12227772 PMID:15248618 PMID:17378533 PMID:31226284 chebi_ontology macrolide lactams CHEBI:145565 macrolide lactam An organic anion that is the conjugate base of digoxin resulting from the deprotonation of furanone moiety; major species at pH 7.3. -1 C41H63O14 InChI=1S/C41H63O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,18-21,23-31,33-38,42-45,47-48H,6-11,13-17H2,1-5H3/q-1/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 MOAVUYWYFFCBNM-PUGKRICDSA-N 779.942 779.42233 O([C@@H]1C[C@@]2([C@](CC1)([C@@]3([C@@](CC2)([C@@]4([C@]([C@@H](C3)O)([C@H](CC4)C5=CC(O[CH-]5)=O)C)O)[H])[H])C)[H])[C@@H]6O[C@@H]([C@H]([C@H](C6)O)O[C@@H]7O[C@@H]([C@H]([C@H](C7)O)O[C@@H]8O[C@@H]([C@H]([C@H](C8)O)O)C)C)C PMID:31994361 PMID:32272101 PMID:32464466 PMID:32488807 PMID:32546555 PMID:32603789 12beta,14-dihydroxy-17beta-(5-oxo-2,5-dihydrofuran-2-id-3-yl)-5beta,14beta-androstan-3beta-yl 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranoside chebi_ontology digoxin digoxin anion CHEBI:145795 digoxin(1-) An organic anion that is the conjugate base of digitoxin resulting from the deprotonation of furanone moiety; major species at pH 7.3. -1 C41H63O13 InChI=1S/C41H63O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,19-22,24-31,33-38,42-44,46-47H,6-13,15-18H2,1-5H3/q-1/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 YQICPRLGRXWDHI-XUDUSOBPSA-N 763.943 763.42742 C1C[C@@H](C[C@@]2([C@]1([C@@]3([C@@](CC2)([C@@]4([C@](CC3)([C@](CC4)(C=5[CH-]OC(C5)=O)[H])C)O)[H])[H])C)[H])O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@@H]7O[C@@H]([C@H]([C@H](C7)O)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O)O)C)O chebi_ontology digitoxin digitoxin anion CHEBI:145796 digitoxin(1-) An organic anion that is the conjugate base of ouabain resulting from the deprotonation of the furanone moiety; major species at pH 7.3. -1 C29H43O12 InChI=1S/C29H43O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,11,13,15-19,21-25,30-32,34-38H,3-6,8-10,12H2,1-2H3/q-1/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 MPLJNVZJPLASQC-HBYQJFLCSA-N 583.652 583.27600 O1[C@H]([C@@H]([C@H]([C@H]([C@@H]1O[C@H]2C[C@H]([C@]3([C@@](C2)(CC[C@]4([C@]5(CC[C@@H]([C@]5(C[C@H]([C@]34[H])O)C)C=6[CH-]OC(C6)=O)O)[H])O)CO)O)O)O)O)C PMID:31075189 PMID:31087249 PMID:31170971 PMID:32326025 PMID:32368275 PMID:32488807 PMID:32651756 1beta,5,11alpha,14,19-pentahydroxy-17beta-(5-oxo-2,5-dihydrofuran-2-id-3-yl)-5beta,14beta-androstan-3beta-yl 6-deoxy-alpha-L-mannopyranoside chebi_ontology ouabain ouabain anion CHEBI:145798 ouabain(1-) A branched-chain saturated fatty acid anion resulting from the deprotonation of the carboxy group of (S)-2-methylbutanoic acid. The major species at pH 7.3. -1 C5H9O2 InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/t4-/m0/s1 WLAMNBDJUVNPJU-BYPYZUCNSA-M 101.126 101.06080 [O-]C([C@H](CC)C)=O PMID:16819884 (2S)-2-methylbutanoate (S)-2-methylbutanoate chebi_ontology (2S)-2-methylbutyrate (2S)-2-methylbutyric acid anion (S)-2-methylbutyrate (S)-alpha-methylbutyrate CHEBI:145932 (S)-2-methylbutanoate A cardiovascular drug that prevents atherosclerosis (a disease in which the inside of an artery narrows due to the build up of plaque). Compare with antiatherogenic agent. antiatherosclerotic agent chebi_ontology anti-atherosclerotic agent anti-atherosclerotic agents anti-atherosclerotic drug anti-atherosclerotic drugs antiatherosclerotic agents antiatherosclerotic drug antiatherosclerotic drugs CHEBI:145947 antiatherosclerotic agent A carboxylic ester resulting from the formal condensation of the carboxy group of N-[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]-L-alanine with the hydroxy group of 2-ethylbutan-1-ol. A broad-spectrum antiviral prodrug with potent in vitro antiviral activity against a diverse panel of RNA viruses such as Ebola virus, MERS-CoV and SARS-CoV. It is currently in Phase III clinical trials for the treatment of Covid-19 in adults. PMID: 30849247; PMID: 32251768; PMID: 21297106 PMID: 30849247; PMID: 32251768; PMID: 21297106; PMID: 28659436; PMID: 32054787 https://en.wikipedia.org/wiki/Remdesivir https://pubchem.ncbi.nlm.nih.gov/compound/121304016 https://www.drugbank.ca/drugs/DB14761 0 C27H35N6O8P InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1 RWWYLEGWBNMMLJ-YSOARWBDSA-N 602.585 602.22540 [C@]1(O[C@@H]([C@H]([C@H]1O)O)CO[P@@](N[C@H](C(OCC(CC)CC)=O)C)(OC=2C=CC=CC2)=O)(C#N)C=3N4N=CN=C(C4=CC3)N CAS:1809249-37-3 DrugBank:DB14761 KEGG:D11472 PMCID:PMC5630887 PMID:26934220 PMID:28124907 PMID:28262699 PMID:28659436 PMID:29511076 PMID:30275474 PMID:30987343 PMID:31142680 PMID:31233808 PMID:31924756 PMID:32020029 PMID:32054787 PMID:32094225 PMID:32145386 PMID:32147516 PMID:32152082 PubChem CID: 121304016 Wikipedia:Remdesivir 2-ethylbutyl N-[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]-L-alaninate chebi_ontology (2S)-2-{(2R,3S,4R,5R)-[5-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]phenoxy-(S)-phosphorylamino}propionic acid 2-ethyl-butyl ester 2-ethylbutyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate GS 5734 GS-5734 GS5734 remdesivir remdesivirum CHEBI:145994 remdesivir An aryl sulfide that is (2E)-3-phenyl-N-(2-sulfanylphenyl)prop-2-enamide in which the hydrogen of the thiol group is substituted by a 3-(dimethylamino)propyl group. It is a 5-hydroxytryptamine receptor antagonist and an inhibitor of SARS-CoV replication. PMID: 16837072 0 C20H24N2OS InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)/b14-13+ RSUVYMGADVXGOU-BUHFOSPRSA-N 340.490 340.16093 C=1(C=CC=CC1NC(=O)/C=C/C=2C=CC=CC2)SCCCN(C)C CAS:1166-34-3 PMID:1178659 PMID:1301238 PMID:142996 PMID:15890949 PMID:18827378 PMID:23131569 PMID:23523219 PMID:24971515 PMID:26851778 PMID:30417783 PMID:3237811 PMID:4254977 PMID:4725521 PMID:4776363 PMID:4929084 PMID:4939050 PMID:4946100 PMID:5348442 PMID:5409554 PMID:7667390 Wikipedia:Cinanserin (2E)-N-(2-{[3-(dimethylamino)propyl]sulfanyl}phenyl)-3-phenylprop-2-enamide chebi_ontology cinanserin cinanserina cinanserine cinanserinum CHEBI:145999 cinanserin A hydrate that is the monohydrate of the dihydrochloride salt of emetine. PMID: 24841273; PMID: 29557770 0 C29H40N2O4.H2O.ClH.ClH InChI=1S/C29H40N2O4.2ClH.H2O/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;;;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;2*1H;1H2/t18-,21-,24+,25-;;;/m0.../s1 IZTPMTAWOCEKKM-VXMYZLRESA-N 571.580 570.26273 Cl.Cl.C=1C(=C(C=C2C1CCN3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])NCCC=5C4=CC(=C(C5)OC)OC)CC)OC)OC.O CAS:7083-71-8 PMID:24107123 PMID:28257497 Reaxys:5216794 (2S)-6',7',10,11-tetramethoxyemetan dihydrochloride--water (1/1) chebi_ontology (2S)-6',7',10,11-tetramethoxyemetan dihydrochloride hydrate (2S)-6',7',10,11-tetramethoxyemetan-2',5-diium dichloride--water (1/1) emetine dihydrochloride monohydrate emetine hydrochloride hydrate CHEBI:146000 emetine dihydrochloride hydrate A 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the stereocenters at positions 4a, 10 and 10a have R-configuration. It is a prodrug of levorphanol and a strong narcotic analgesic, and listed as a schedule II controlled substance. 0 C18H25NO InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1 MKXZASYAUGDDCJ-CGTJXYLNSA-N 271.404 271.19361 C=1C=2C[C@@H]3[C@]4([C@@](C2C=C(C1)OC)(CCCC4)CCN3C)[H] CAS:125-70-2 PMID:16870378 PMID:26226106 PMID:28867701 PMID:29131506 Wikipedia:Levomethorphan (4aR,10R,10aR)-6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene 3-methoxy-17-methylmorphinan chebi_ontology (-)-3-methoxy-17-methylmorphinan (-)-3-methoxy-N-methylmorphinan L-3-methoxy-17-methylmorphinan L-methorphan levomethorphan levomethorphane levomethorphanum levometorfano CHEBI:146176 levomethorphan An organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a methoxy group at position 6 and a methyl group at position 11. 0 C18H25NO InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3 MKXZASYAUGDDCJ-UHFFFAOYSA-N 271.404 271.19361 C1CCCC2(C13C4=C(CC2N(CC3)C)C=CC(=C4)OC)[H] 4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0(1,10).0(2,7)]heptadeca-2(7),3,5-triene 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene chebi_ontology CHEBI:146178 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene Any substance that produces or enhances dream-like states of consciousness. Wikipedia:Oneirogen chebi_ontology oneirogens CHEBI:146270 oneirogen A C-nucleoside analog that is (2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile substituted by a 4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl group at position 2. It is the active metabolite of remdesivir and exhibits a broad range of inhibitory activity against various RNA viruses including HCV, parainfluenza and SARS-CoV. 0 C12H13N5O4 InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1 BRDWIEOJOWJCLU-LTGWCKQJSA-N 291.267 291.09675 [C@]1(O[C@@H]([C@H]([C@H]1O)O)CO)(C#N)C=2N3N=CN=C(C3=CC2)N CAS:1191237-69-0 PMID:22446091 PMID:28124907 PMID:29778200 PMID:30755068 (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile chebi_ontology EVO 984 EVO-984 EVO984 GS 441524 GS441524 CHEBI:147281 GS-441524 An ammonium ion derivative that is the conjugate acid of cinanserin, obtained by the protonation of the tertiary amino group. It is the major microspecies at pH 7.3. +1 C20H25N2OS InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)/p+1/b14-13+ RSUVYMGADVXGOU-BUHFOSPRSA-O 341.490 341.16821 C=1(C=CC=CC1NC(=O)/C=C/C=2C=CC=CC2)SCCC[NH+](C)C N,N-dimethyl-3-[(2-{[(2E)-3-phenylprop-2-enoyl]amino}phenyl)sulfanyl]propan-1-aminium chebi_ontology dimethyl-[3-[2-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropyl]azanium CHEBI:147283 cinanserin(1+) An EC 3.4.22.* (cysteine endopeptidase) inhibitor that interferes with the action of SARS coronavirus main proteinase (EC 3.4.22.69). Wikipedia:C30_Endopeptidase chebi_ontology 3C-like protease inhibitor 3C-like protease inhibitors 3cLpro inhibitor 3cLpro inhibitors EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitors EC 3.4.22.69 inhibitor EC 3.4.22.69 inhibitors Mpro inhibitor Mpro inhibitors SARS 3C-like protease inhibitor SARS 3C-like protease inhibitors SARS coronavirus 3CL protease inhibitor SARS coronavirus 3CL protease inhibitors SARS coronavirus main peptidase inhibitor SARS coronavirus main peptidase inhibitors SARS coronavirus main protease inhibitor SARS coronavirus main protease inhibitors SARS coronavirus main proteinase inhibitor SARS coronavirus main proteinase inhibitors SARS-CoV 3CLpro enzyme inhibitor SARS-CoV 3CLpro enzyme inhibitors SARS-CoV Mpro inhibitor SARS-CoV Mpro inhibitors SARS-CoV main protease inhibitor SARS-CoV main protease inhibitors coronavirus 3C-like protease inhibitor coronavirus 3C-like protease inhibitors severe acute respiratory syndrome coronavirus main protease inhibitor severe acute respiratory syndrome coronavirus main protease inhibitors CHEBI:147285 EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor A secondary carboxamide resulting from the formal condensation of the carboxy group of N-[(benzyloxy)carbonyl]-O-tert-butyl-L-serine with the primary amino group of ethyl (2E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(L-phenylalanylamino)pent-2-enoate. It is a potent enterovirus 3C protease inhibitor with EC50 of 180 nM against enterovirus 71 (EV71) and 60 nM against human rhinovirus 14 in a live virus-cell-based assay. PMID: 25039866; PMID: 27344959 0 C35H46N4O8 InChI=1S/C35H46N4O8/c1-5-45-30(40)17-16-27(21-26-18-19-36-31(26)41)37-32(42)28(20-24-12-8-6-9-13-24)38-33(43)29(23-47-35(2,3)4)39-34(44)46-22-25-14-10-7-11-15-25/h6-17,26-29H,5,18-23H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/b17-16+/t26-,27+,28-,29-/m0/s1 CTAXDRJNQQBEIB-VCJIVHKYSA-N 650.773 650.33156 C=1C(=CC=CC1)COC(N[C@H](C(N[C@H](C(N[C@H](/C=C/C(OCC)=O)C[C@H]2C(NCC2)=O)=O)CC=3C=CC=CC3)=O)COC(C)(C)C)=O CAS:1575662-24-6 PMID:23388726 PMID:25039866 PMID:25199773 PMID:26055377 PMID:27668727 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-phenylalaninamide chebi_ontology SG 85 SG-85 CHEBI:147346 SG85 A peptide zwitterion that is the dizwitterionic form of angiotensin (1-9) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is the major species at pH 7.3. 0 C56H78N16O13 InChI=1S/C56H78N16O13/c1-5-31(4)46(71-50(79)40(22-33-15-17-36(73)18-16-33)67-52(81)45(30(2)3)70-48(77)38(13-9-19-62-56(58)59)65-47(76)37(57)25-44(74)75)53(82)68-41(23-34-26-60-28-63-34)54(83)72-20-10-14-43(72)51(80)66-39(21-32-11-7-6-8-12-32)49(78)69-42(55(84)85)24-35-27-61-29-64-35/h6-8,11-12,15-18,26-31,37-43,45-46,73H,5,9-10,13-14,19-25,57H2,1-4H3,(H,60,63)(H,61,64)(H,65,76)(H,66,80)(H,67,81)(H,68,82)(H,69,78)(H,70,77)(H,71,79)(H,74,75)(H,84,85)(H4,58,59,62)/t31-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1 LJXGOQOPNPFXFT-JWRYNVNRSA-N 1183.339 1182.59343 [C@H](NC([C@H](CC([O-])=O)[NH3+])=O)(CCCNC(N)=[NH2+])C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1[C@@H](CCC1)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC3=CNC=N3)C([O-])=O)=O)=O)=O)CC4=CN=CN4)=O)[C@H](CC)C)=O)CC=5C=CC(=CC5)O)=O)C(C)C)=O PMID:10969042 PMID:24593683 PMID:30179588 PMID:32152556 N(5)-[amino(iminio)methyl]-N(2)-[(2S)-2-azaniumyl-3-carboxylatopropanoyl]-L-ornithyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-N-[(1S)-1-carboxylato-2-(1H-imidazol-4-yl)ethyl]-L-phenylalaninamide angiotensin (1-9) dizwitterion chebi_ontology Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His angiotensin-(1-9) angiotensin-(1-9) dizwitterion CHEBI:147351 angiotensin (1-9) dizwitterion A quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug chloroquine. It is the major species at pH 7.3. +2 C18H28ClN3 InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/p+2 WHTVZRBIWZFKQO-UHFFFAOYSA-P 321.890 321.19608 [NH+]1=CC=C(C=2C1=CC(Cl)=CC2)NC(CCC[NH+](CC)CC)C PMID:25693996 7-chloro-4-{[5-(diethylazaniumyl)pentan-2-yl]amino}quinolinium chebi_ontology chloroquine dication di-protonated chloroquine CHEBI:149484 chloroquine(2+) An ammonium ion derivative obtained from protonation of the nitrogens of emetine. It is the major species at pH 7.3. +2 C29H42N2O4 InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/p+2/t18-,21-,24+,25-/m0/s1 AUVVAXYIELKVAI-CKBKHPSWSA-P 482.664 482.31336 C=1C(=C(C=C2C1CC[NH+]3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])[NH2+]CCC=5C4=CC(=C(C5)OC)OC)CC)OC)OC MetaCyc:CPD-14817 PMID:5985282 (2S)-6',7',10,11-tetramethoxyemetan-2',5-diium chebi_ontology emetine dication CHEBI:149548 emetine(2+) The dihydrochloride salt of emetine. 0 C29H40N2O4.ClH.ClH InChI=1S/C29H40N2O4.2ClH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;2*1H/t18-,21-,24+,25-;;/m0../s1 JROGBPMEKVAPEH-GXGBFOEMSA-N 553.570 552.25216 C=1C(=C(C=C2C1CCN3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])NCCC=5C4=CC(=C(C5)OC)OC)CC)OC)OC.Cl.Cl CAS:316-42-7 KEGG:D03985 PMID:11294031 PMID:13904259 PMID:14266439 PMID:14852643 PMID:24045224 PMID:24107123 PMID:28257497 PMID:31964796 PMID:3668005 PMID:4042936 PMID:4204205 PMID:4245434 PMID:4399461 PMID:4705155 PMID:4929936 PMID:5495495 PMID:5538625 PMID:5642979 PMID:5862615 PMID:5957731 PMID:616384 PMID:8789394 PMID:891868 PMID:9388036 PMID:94222 (2S)-6',7',10,11-tetramethoxyemetan dihydrochloride chebi_ontology emetine HCl emetine dihydrochloride anhydrous emetine hydrochloride CHEBI:149551 emetine dihydrochloride Any agent that induces nausea and vomiting. chebi_ontology emetics CHEBI:149552 emetic Any antiviral agent which inhibits the activity of coronaviruses. Wikipedia:Coronavirus anticoronaviral agent chebi_ontology anti-coronaviral agent anti-coronaviral agents anti-coronavirus agent anti-coronavirus agents anticoronaviral agents anticoronaviral drug anticoronaviral drugs anticoronavirus agent anticoronavirus agents anticoronviral agent anticoronviral agents CHEBI:149553 anticoronaviral agent A quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug hydroxychloroquine. It is the major species at pH 7.3. +2 C18H28ClN3O InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/p+2 XXSMGPRMXLTPCZ-UHFFFAOYSA-P 337.890 337.19099 C=12C(NC(CCC[NH+](CCO)CC)C)=CC=[NH+]C1C=C(C=C2)Cl PMID:25693996 7-chloro-4-({5-[ethyl(2-hydroxyethyl)azaniumyl]pentan-2-yl}amino)quinolinium chebi_ontology hydroxychloroquine dication CHEBI:149564 hydroxychloroquine(2+) A divalent inorganic anion obtained by removal of both protons from hydrogen sulfide. -2 S InChI=1S/S/q-2 UCKMPCXJQFINFW-UHFFFAOYSA-N 32.06600 31.97317 [S--] CAS:18496-25-8 UM-BBD_compID:c0569 sulfanediide sulfide(2-) chebi_ontology S(2-) Sulfide sulphide CHEBI:15138 sulfide(2-) A molecular entity that can accept an electron, a pair of electrons, an atom or a group from another molecular entity. CHEBI:13699 CHEBI:2377 KEGG:C00028 KEGG:C16722 Acceptor chebi_ontology A Akzeptor Hydrogen-acceptor Oxidized donor accepteur CHEBI:15339 acceptor A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. 0 C3H7NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) XUJNEKJLAYXESH-UHFFFAOYSA-N 121.15922 121.01975 NC(CS)C(O)=O CHEBI:14061 CHEBI:23508 CHEBI:4050 Beilstein:1721406 CAS:3374-22-9 Gmelin:2933 KEGG:C00736 KNApSAcK:C00001351 KNApSAcK:C00007323 PMID:17439666 PMID:25181601 Reaxys:1721406 Wikipedia:Cysteine Cysteine cysteine chebi_ontology 2-Amino-3-mercaptopropionic acid 2-amino-3-mercaptopropanoic acid 2-amino-3-sulfanylpropanoic acid C Cys Cystein Hcys Zystein cisteina CHEBI:15356 cysteine A simple monocarboxylic acid containing two carbons. 0 C2H4O2 InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) QTBSBXVTEAMEQO-UHFFFAOYSA-N 60.05200 60.02113 CC(O)=O CHEBI:22169 CHEBI:2387 CHEBI:40486 Beilstein:506007 CAS:64-19-7 Drug_Central:4211 Gmelin:1380 HMDB:HMDB0000042 KEGG:C00033 KEGG:D00010 KNApSAcK:C00001176 LIPID_MAPS_instance:LMFA01010002 MetaCyc:ACET PDBeChem:ACT PDBeChem:ACY PMID:12005138 PMID:15107950 PMID:16630552 PMID:16774200 PMID:17190852 PMID:19416101 PMID:19469536 PMID:22153255 PMID:22173419 PPDB:1333 Reaxys:506007 Wikipedia:Acetic_acid ACETIC ACID Acetic acid acetic acid chebi_ontology AcOH CH3-COOH CH3CO2H E 260 E-260 E260 Essigsaeure Ethanoic acid Ethylic acid HOAc INS No. 260 MeCO2H MeCOOH Methanecarboxylic acid acide acetique ethoic acid CHEBI:15366 acetic acid An oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms. 0 H2O InChI=1S/H2O/h1H2 XLYOFNOQVPJJNP-UHFFFAOYSA-N 18.01530 18.01056 [H]O[H] CHEBI:10743 CHEBI:13352 CHEBI:27313 CHEBI:42043 CHEBI:42857 CHEBI:43228 CHEBI:44292 CHEBI:44701 CHEBI:44819 CHEBI:5585 Beilstein:3587155 CAS:7732-18-5 Gmelin:117 HMDB:HMDB0002111 KEGG:C00001 KEGG:D00001 MetaCyc:WATER MolBase:1 PDBeChem:HOH Reaxys:3587155 Wikipedia:Water WATER Water oxidane water chebi_ontology BOUND WATER H2O HOH Wasser [OH2] acqua agua aqua dihydridooxygen dihydrogen oxide eau hydrogen hydroxide CHEBI:15377 water The simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain. 0 C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) DHMQDGOQFOQNFH-UHFFFAOYSA-N 75.06664 75.03203 NCC(O)=O CHEBI:10792 CHEBI:14344 CHEBI:24368 CHEBI:42964 CHEBI:5460 Beilstein:635782 CAS:56-40-6 DrugBank:DB00145 Drug_Central:1319 ECMDB:ECMDB00123 Gmelin:1808 HMDB:HMDB0000123 KEGG:C00037 KEGG:D00011 KNApSAcK:C00001361 MetaCyc:GLY PDBeChem:GLY PMID:10930630 PMID:11019925 PMID:11174716 PMID:11542461 PMID:11806864 PMID:12631515 PMID:12754315 PMID:12770151 PMID:12921899 PMID:15331688 PMID:15388434 PMID:15710237 PMID:16105183 PMID:16151895 PMID:16214212 PMID:16417482 PMID:16444815 PMID:16664855 PMID:16901953 PMID:16918424 PMID:16986325 PMID:16998855 PMID:17154252 PMID:17383967 PMID:17582620 PMID:17970719 PMID:18079355 PMID:18396796 PMID:18440992 PMID:18593588 PMID:18816054 PMID:18840508 PMID:19028609 PMID:19120667 PMID:19449910 PMID:19526731 PMID:19544666 PMID:19738917 PMID:19916621 PMID:19924257 PMID:21751272 PMID:22044190 PMID:22079563 PMID:22234938 PMID:22264337 PMID:22293292 PMID:22401276 PMID:22434786 Reaxys:635782 Wikipedia:Glycine YMDB:YMDB00016 GLYCINE Glycine aminoacetic acid glycine chebi_ontology Aminoacetic acid Aminoessigsaeure G Gly Glycin Glycocoll Glykokoll Glyzin H2N-CH2-COOH Hgly Leimzucker aminoethanoic acid CHEBI:15428 glycine The L-enantiomer of leucine. 0 C6H13NO2 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 ROHFNLRQFUQHCH-YFKPBYRVSA-N 131.17296 131.09463 CC(C)C[C@H](N)C(O)=O CHEBI:10866 CHEBI:13131 CHEBI:21348 CHEBI:43646 CHEBI:43695 CHEBI:43733 CHEBI:43814 CHEBI:6260 Beilstein:1721722 CAS:61-90-5 DrugBank:DB00149 Drug_Central:1557 ECMDB:ECMDB00687 Gmelin:50204 HMDB:HMDB0000687 KEGG:C00123 KEGG:D00030 KNApSAcK:C00001377 MetaCyc:LEU PDBeChem:LEU_LFOH PMID:17609475 PMID:22735334 PMID:24206068 PMID:24333966 PMID:8798704 Reaxys:1721722 Wikipedia:Leucine YMDB:YMDB00387 L-Leucine L-leucine chebi_ontology (2S)-2-amino-4-methylpentanoic acid (2S)-alpha-2-Amino-4-methylvaleric acid (2S)-alpha-Leucine (S)-(+)-leucine (S)-leucine 2-Amino-4-methylvaleric acid L L-Leucin L-Leuzin LEUCINE Leu CHEBI:15603 L-leucine A formyltetrahydrofolic acid in which the formyl group is located at position 5. Reference: PMID: 26885694 0 C20H23N7O7 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1 VVIAGPKUTFNRDU-ABLWVSNPSA-N 473.43930 473.16590 [H]C(=O)N1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12 CHEBI:12127 CHEBI:18607 CHEBI:2057 CAS:58-05-9 DrugBank:DB03256 Drug_Central:1232 KEGG:C03479 KEGG:D07986 LINCS:LSM-5146 Reaxys:101688 Wikipedia:Folinic_acid N-[4-({[2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid chebi_ontology (5-formyl-5,6,7,8-tetrahydropteroyl)glutamate 10-Formyl-7,8-dihydrofolic acid 5-Formyl-5,6,7,8-tetrahydrofolic acid 5-Formyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid 5-Formyltetrahydrofolate Acide folinique Folinic acid L(-)-5-Formyl-5,6,7,8-tetrahydrofolic acid Leucovorin Leucovorinum N-(5-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid N5-Formyl-5,6,7,8-tetrahydrofolic acid N5-Formyltetrahydrofolic acid folinate CHEBI:15640 5-formyltetrahydrofolic acid Any alpha-amino acid having L-configuration at the alpha-carbon. 0 C2H4NO2R 74.05870 74.02420 N[C@@H]([*])C(O)=O CHEBI:13072 CHEBI:13243 CHEBI:13797 CHEBI:21224 CHEBI:6175 KEGG:C00151 L-alpha-amino acid L-alpha-amino acids chebi_ontology L-2-Amino acid L-Amino acid L-alpha-amino acids CHEBI:15705 L-alpha-amino acid A primary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has either three hydrogen atoms attached to it or only one other carbon atom and two hydrogen atoms attached to it. 0 CH3OR 31.034 31.01839 *C(O)([H])[H] CHEBI:13676 CHEBI:14887 CHEBI:26262 CHEBI:57489 CHEBI:8406 KEGG:C00226 Primary alcohol chebi_ontology 1-Alcohol a primary alcohol primary alcohols CHEBI:15734 primary alcohol 0 C28H26N4O3 InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 HKSZLNNOFSGOKW-FYTWVXJKSA-N 466.541 466.20049 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O CHEBI:15106 CHEBI:45788 CHEBI:9252 CAS:62996-74-1 DrugBank:DB02010 KEGG:C02079 KNApSAcK:C00018127 LINCS:LSM-1103 PDBeChem:STU PMID:15613975 PMID:15682296 PMID:18478334 PMID:22363408 PMID:32800439 PMID:34428735 Wikipedia:Staurosporine (5S,6R,7R,9R)-6-methoxy-5-methyl-7-methylamino-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one Staurosporine chebi_ontology (+)-Staurosporine AM-2282 STS Staurosporin antibiotic AM 2282 CHEBI:15738 staurosporine A monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects. -1 CHO2 InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1 BDAGIHXWWSANSR-UHFFFAOYSA-M 45.01744 44.99820 [H]C([O-])=O CHEBI:14276 CHEBI:24081 Beilstein:1901205 CAS:71-47-6 Gmelin:1006 HMDB:HMDB0000142 KEGG:C00058 MetaCyc:FORMATE PMID:17190852 PMID:3946945 Reaxys:1901205 UM-BBD_compID:c0106 Wikipedia:Formate formate chebi_ontology HCO2 anion aminate formiate formic acid, ion(1-) formylate hydrogen carboxylate methanoate CHEBI:15740 formate Any N-acyl-amino acid in which the amino acid moiety has D configuration. 0 C3H3NO3R2 101.06080 101.01129 OC(=O)[C@@H]([*])NC([*])=O CHEBI:12474 CHEBI:21631 CHEBI:7224 chebi_ontology CHEBI:15778 N-acyl-D-amino acid Any N-acylethanolamine in which the acyl group has a chain length of C12 or greater. 0 C3H6NO2R 88.085 88.03985 OCCNC([*])=O CHEBI:12537 CHEBI:21485 CHEBI:7099 chebi_ontology N-(long-chain fatty acyl)ethanolamine CHEBI:15897 N-(long-chain-acyl)ethanolamine A fatty acid with a chain length ranging from C13 to C22. 0 CHO2R 45.017 44.99765 OC([*])=O CHEBI:13655 CHEBI:14529 CHEBI:25075 CHEBI:6528 KEGG:C00638 Long-chain fatty acid chebi_ontology Higher fatty acid LCFA LCFAs long-chain fatty acids CHEBI:15904 long-chain fatty acid A triterpenoid saponin that is the glucosiduronide derivative of 3beta-hydroxy-11-oxoolean-12-en-30-oic acid. 0 C42H62O16 InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 LPLVUJXQOOQHMX-QWBHMCJMSA-N 822.93210 822.40379 [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O CHEBI:24418 CHEBI:5508 Beilstein:77922 CAS:1405-86-3 Drug_Central:1325 HMDB:HMDB0029843 KEGG:C02284 LIPID_MAPS_instance:LMPR0106150013 MetaCyc:GLYCYRRHIZINATE PMID:11282481 PMID:15013279 PMID:24497916 Reaxys:77922 Wikipedia:Glycyrrhizin 30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid chebi_ontology (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid Glycyrrhizic acid Glycyrrhizin glycyrrhizic acid CHEBI:15939 glycyrrhizinic acid Reference: PMID: 30074795 +1 C9H18NO4 InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1 RDHQFKQIGNGIED-MRVPVSSYSA-O 204.24356 204.12303 CC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C CHEBI:12711 CHEBI:21936 CHEBI:7669 KEGG:C02571 (2R)-2-(acetyloxy)-3-carboxy-N,N,N-trimethylpropan-1-aminium chebi_ontology O-Acetyl-L-carnitine O-Acetylcarnitine CHEBI:15960 O-acetylcarnitinium An optically active form of glutamic acid having D-configuration. 0 C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 WHUUTDBJXJRKMK-GSVOUGTGSA-N 147.12930 147.05316 N[C@H](CCC(O)=O)C(O)=O CHEBI:21023 CHEBI:4183 Beilstein:1723800 CAS:6893-26-1 DrugBank:DB02517 Gmelin:201189 HMDB:HMDB0003339 KEGG:C00217 KNApSAcK:C00019577 MetaCyc:D-GLT PDBeChem:DGL Reaxys:1723800 (2R)-2-aminopentanedioic acid D-Glutamic acid D-glutamic acid chebi_ontology (R)-2-aminopentanedioic acid D-2-Aminoglutaric acid D-Glutaminic acid D-Glutaminsaeure DGL glutamic acid D-form CHEBI:15966 D-glutamic acid A member of the class of ethanolamines that is ethane with an amino substituent at C-1 and a hydroxy substituent at C-2, making it both a primary amine and a primary alcohol. 0 C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 HZAXFHJVJLSVMW-UHFFFAOYSA-N 61.08312 61.05276 NCCO CHEBI:14223 CHEBI:23979 CHEBI:272066 CHEBI:42323 CHEBI:4880 Beilstein:505944 CAS:141-43-5 DrugBank:DB03994 Gmelin:1650 HMDB:HMDB0000149 KEGG:C00189 KEGG:D05074 KNApSAcK:C00007279 PDBeChem:ETA PMID:10930630 PMID:12834252 PMID:15149650 PMID:24023812 PMID:3654008 PMID:6196640 PMID:6708049 Reaxys:505944 UM-BBD_compID:c0594 Wikipedia:Ethanolamine 2-aminoethanol Ethanolamine chebi_ontology 1-amino-2-hydroxyethane 2-Amino-ethanol 2-Hydroxyethylamine 2-amino-1-ethanol 2-aminoethan-1-ol 2-aminoethyl alcohol Aethanolamin Aminoethanol ETA Hea MEA MONOETHANOLAMINE beta-aminoethanol beta-aminoethyl alcohol beta-ethanolamine beta-hydroxyethylamine colamine glycinol monoethanolamine CHEBI:16000 ethanolamine An optically active form of glutamic acid having L-configuration. 0 C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 WHUUTDBJXJRKMK-VKHMYHEASA-N 147.12930 147.05316 N[C@@H](CCC(O)=O)C(O)=O CHEBI:21304 CHEBI:42825 CHEBI:6224 BPDB:2297 Beilstein:1723801 CAS:56-86-0 DrugBank:DB00142 Drug_Central:1310 Gmelin:3502 HMDB:HMDB0000148 KEGG:C00025 KEGG:D00007 KNApSAcK:C00001358 LINCS:LSM-36375 MetaCyc:GLT PDBeChem:GLU_LFOH PMID:15739367 PMID:15930465 PMID:16719819 PMID:16892196 PMID:19581495 PMID:22219301 PMID:22735334 Reaxys:1723801 Wikipedia:L-Glutamic_Acid (2S)-2-aminopentanedioic acid L-Glutamic acid L-glutamic acid chebi_ontology (S)-2-aminopentanedioic acid (S)-glutamic acid E GLUTAMIC ACID Glu Glutamate L-Glu L-Glutaminic acid L-Glutaminsaeure acide glutamique acido glutamico acidum glutamicum glutamic acid CHEBI:16015 L-glutamic acid An aminopyrimidine that is pyrimidin-2-one having the amino group located at position 4. 0 C4H5N3O InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) OPTASPLRGRRNAP-UHFFFAOYSA-N 111.10212 111.04326 Nc1cc[nH]c(=O)n1 CHEBI:14066 CHEBI:23531 CHEBI:4072 CHEBI:41732 Beilstein:2637 CAS:71-30-7 Gmelin:82472 HMDB:HMDB0000630 KEGG:C00380 KNApSAcK:C00001498 MetaCyc:CYTOSINE PDBeChem:CYT PMID:14253484 PMID:22770225 PMID:7877593 Reaxys:2637 Wikipedia:Cytosine 4-aminopyrimidin-2(1H)-one Cytosine cytosine chebi_ontology 4-amino-2(1H)-pyrimidinone 4-amino-2-hydroxypyrimidine C Cyt Cytosin Zytosin CHEBI:16040 cytosine A monoatomic monoanion resulting from the addition of an electron to any halogen atom. -1 X 0.0 0.0 [*-] CHEBI:14384 CHEBI:5605 KEGG:C00462 halide ions chebi_ontology HX Halide a halide anion halide anions halide(1-) halides halogen anion CHEBI:16042 halide anion A gamma-amino acid comprising 4-aminobutyric acid having a 2-hydroxy substituent. 0 C4H9NO3 InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8) YQGDEPYYFWUPGO-UHFFFAOYSA-N 119.11920 119.05824 NCC(O)CC(O)=O CHEBI:1780 CHEBI:20311 Beilstein:1721708 Beilstein:1752568 CAS:352-21-6 Drug_Central:1263 KEGG:C03678 KEGG:D00174 4-amino-3-hydroxybutanoic acid gamma-Amino-beta-hydroxybutyric acid chebi_ontology 3-hydroxy-GABA 4-Amino-3-hydroxybutanoic acid 4-amino-3-hydroxybutyric acid GABOB CHEBI:16080 gamma-amino-beta-hydroxybutyric acid An azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms. 0 H3N InChI=1S/H3N/h1H3 QGZKDVFQNNGYKY-UHFFFAOYSA-N 17.03056 17.02655 [H]N([H])[H] CHEBI:13405 CHEBI:13406 CHEBI:13407 CHEBI:13771 CHEBI:22533 CHEBI:44269 CHEBI:44284 CHEBI:44404 CHEBI:7434 Beilstein:3587154 CAS:7664-41-7 Drug_Central:4625 Gmelin:79 HMDB:HMDB0000051 KEGG:C00014 KEGG:D02916 KNApSAcK:C00007267 MetaCyc:AMMONIA MolBase:930 PDBeChem:NH3 PMID:110589 PMID:11139349 PMID:11540049 PMID:11746427 PMID:11783653 PMID:13753780 PMID:14663195 PMID:15092448 PMID:15094021 PMID:15554424 PMID:15969015 PMID:16008360 PMID:16050680 PMID:16348008 PMID:16349403 PMID:16614889 PMID:16664306 PMID:16842901 PMID:17025297 PMID:17439666 PMID:17569513 PMID:17737668 PMID:18670398 PMID:22002069 PMID:22081570 PMID:22088435 PMID:22100291 PMID:22130175 PMID:22150211 PMID:22240068 PMID:22290316 PMID:22342082 PMID:22385337 PMID:22443779 PMID:22560242 Reaxys:3587154 Wikipedia:Ammonia AMMONIA Ammonia ammonia azane chebi_ontology Ammoniak NH3 R-717 [NH3] ammoniac amoniaco spirit of hartshorn CHEBI:16134 ammonia A sulfur hydride consisting of a single sulfur atom bonded to two hydrogen atoms. A highly poisonous, flammable gas with a characteristic odour of rotten eggs, it is often produced by bacterial decomposition of organic matter in the absence of oxygen. 0 H2S InChI=1S/H2S/h1H2 RWSOTUBLDIXVET-UHFFFAOYSA-N 34.08188 33.98772 [H]S[H] CHEBI:13356 CHEBI:14414 CHEBI:24639 CHEBI:43058 CHEBI:45489 CHEBI:5787 Beilstein:3535004 CAS:7783-06-4 Drug_Central:4260 Gmelin:303 KEGG:C00283 KNApSAcK:C00007266 MolBase:1709 PDBeChem:H2S PMID:11788560 PMID:14654297 PMID:15003943 PMID:15607739 PMID:16446402 PMID:18098324 PMID:18524810 PMID:18948540 PMID:19695225 PMID:22004989 PMID:22378060 PMID:22448627 PMID:22473176 PMID:22486842 PMID:22520971 PMID:22787557 UM-BBD_compID:c0239 Wikipedia:Hydrogen_sulfide Hydrogen sulfide dihydridosulfur dihydrogen(sulfide) hydrogen sulfide sulfane chebi_ontology H2S HYDROSULFURIC ACID Hydrogen-sulfide Schwefelwasserstoff Sulfide [SH2] acide sulfhydrique dihydrogen monosulfide dihydrogen sulfide hydrogen monosulfide hydrogen sulphide hydrogene sulfure sulfure d'hydrogene CHEBI:16136 hydrogen sulfide The simplest member of the class of benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1. -1 C7H5O2 InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1 WPYMKLBDIGXBTP-UHFFFAOYSA-M 121.11340 121.02950 [O-]C(=O)c1ccccc1 CHEBI:13879 CHEBI:22717 Beilstein:1862486 CAS:766-76-7 Gmelin:2945 HMDB:HMDB0001870 KEGG:C00180 MetaCyc:BENZOATE Reaxys:1862486 UM-BBD_compID:c0121 benzoate chebi_ontology Benzenecarboxylate Benzeneformate Benzenemethanoate Phenylcarboxylate Phenylformate benzoate anion benzoic acid, ion(1-) CHEBI:16150 benzoate A one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161degreeC). 0 CH4 InChI=1S/CH4/h1H4 VNWKTOKETHGBQD-UHFFFAOYSA-N 16.04246 16.03130 [H]C([H])([H])[H] CHEBI:14585 CHEBI:25220 CHEBI:6811 Beilstein:1718732 CAS:74-82-8 Gmelin:59 HMDB:HMDB0002714 KEGG:C01438 MetaCyc:CH4 PMID:17791569 PMID:23104415 PMID:23353606 PMID:23376302 PMID:23397538 PMID:23718889 PMID:23739479 PMID:23742231 PMID:23756351 PMID:24132456 PMID:24161402 PMID:24259373 Patent:FR994032 Patent:US2583090 Reaxys:1718732 UM-BBD_compID:c0095 Wikipedia:Methane Methane methane tetrahydridocarbon chebi_ontology CH4 Methan marsh gas metano methyl hydride CHEBI:16183 methane An octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry. 0 C18H34O2 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- ZQPPMHVWECSIRJ-KTKRTIGZSA-N 282.46140 282.25588 CCCCCCCC\C=C/CCCCCCCC(O)=O CHEBI:104361 CHEBI:25664 CHEBI:44741 CHEBI:7741 Beilstein:1726542 CAS:112-80-1 DrugBank:DB04224 Drug_Central:3400 ECMDB:ECMDB21348 Gmelin:109551 Gmelin:57556 HMDB:HMDB0000207 KEGG:C00712 KEGG:D02315 KNApSAcK:C00001232 LIPID_MAPS_instance:LMFA01030002 PDBeChem:OLA PMID:11304127 PMID:15325315 PMID:15723125 PMID:18772370 PMID:19761868 PMID:23844805 PMID:24819471 PMID:25584012 PMID:25794012 PMID:5332408 PMID:6205897 Reaxys:1726542 Wikipedia:Oleic_acid (9Z)-octadec-9-enoic acid OLEIC ACID Oleic acid chebi_ontology (9Z)-Octadecenoic acid (Z)-Octadec-9-enoic acid 18:1 n-9 18:1Delta9cis C18:1 n-9 FA 18:1 Octadec-9-enoic acid Oelsaeure Oleate cis-9-octadecenoic acid cis-Delta(9)-octadecenoic acid cis-oleic acid CHEBI:16196 oleic acid A carbonyl group with two C-bound amine groups. The commercially available fertilizer has an analysis of 46-0-0 (N-P2O5-K2O). 0 CH4N2O InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) XSQUKJJJFZCRTK-UHFFFAOYSA-N 60.05534 60.03236 NC(N)=O CHEBI:15292 CHEBI:27218 CHEBI:46379 CHEBI:9888 Beilstein:635724 CAS:57-13-6 DrugBank:DB03904 Drug_Central:4264 ECMDB:ECMDB04172 Gmelin:1378 HMDB:HMDB0000294 KEGG:C00086 KEGG:D00023 KNApSAcK:C00007314 MetaCyc:UREA PDBeChem:URE PMID:18037357 PMID:22770225 PPDB:1728 Reaxys:635724 UM-BBD_compID:c0165 Wikipedia:Urea YMDB:YMDB00003 UREA Urea urea chebi_ontology 1728 Carbamide E927b H2NC(O)NH2 Harnstoff Karbamid carbamide carbonyldiamide ur uree CHEBI:16199 urea -1 HO InChI=1S/H2O/h1H2/p-1 XLYOFNOQVPJJNP-UHFFFAOYSA-M 17.00734 17.00329 [O-][H] CHEBI:13365 CHEBI:13419 CHEBI:44641 CHEBI:5594 CAS:14280-30-9 Gmelin:24714 KEGG:C01328 PDBeChem:OH hydridooxygenate(1-) hydroxide oxidanide chebi_ontology HO- HYDROXIDE ION Hydroxide ion OH(-) OH- CHEBI:16234 hydroxide A 2-aminopurine carrying a 6-oxo substituent. 0 C5H5N5O InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) UYTPUPDQBNUYGX-UHFFFAOYSA-N 151.126 151.04941 C12=C(N=C(NC1=O)N)NC=N2 CHEBI:14371 CHEBI:14372 CHEBI:24443 CHEBI:42948 CHEBI:5563 Beilstein:147911 CAS:73-40-5 DrugBank:DB02377 Gmelin:431879 HMDB:HMDB0000132 KEGG:C00242 KNApSAcK:C00001501 MetaCyc:GUANINE PDBeChem:GUN PMID:22770225 PMID:8070089 Reaxys:147911 Wikipedia:Guanine 2-amino-1,9-dihydro-6H-purin-6-one GUANINE Guanine guanine chebi_ontology 2-Amino-6-hydroxypurine 2-amino-6-oxopurine G Gua CHEBI:16235 guanine A primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group. 0 C2H6O InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 LFQSCWFLJHTTHZ-UHFFFAOYSA-N 46.06844 46.04186 CCO CHEBI:14222 CHEBI:23978 CHEBI:30878 CHEBI:30880 CHEBI:42377 CHEBI:44594 CHEBI:4879 Beilstein:1718733 CAS:64-17-5 DrugBank:DB00898 Drug_Central:1076 Gmelin:787 HMDB:HMDB0000108 KEGG:C00469 KEGG:D00068 KEGG:D06542 KNApSAcK:C00019560 MetaCyc:ETOH MolBase:858 MolBase:859 PDBeChem:EOH PMID:11046114 PMID:11090978 PMID:11198720 PMID:11200745 PMID:11262320 PMID:11303910 PMID:11333032 PMID:11505026 PMID:11590970 PMID:11728426 PMID:11750186 PMID:11754521 PMID:11810019 PMID:11826039 PMID:11981228 PMID:12824058 PMID:12829422 PMID:12888778 PMID:12946583 PMID:14674846 PMID:15019421 PMID:15239123 PMID:15285839 PMID:15464411 PMID:15465973 PMID:15749123 PMID:15900217 PMID:15902919 PMID:16084479 PMID:16133132 PMID:16352430 PMID:16390872 PMID:16737463 PMID:16891664 PMID:16934862 PMID:17043811 PMID:17190852 PMID:17663926 PMID:17687877 PMID:18095657 PMID:18249266 PMID:18320157 PMID:18347649 PMID:18408978 PMID:18411066 PMID:18456322 PMID:18513832 PMID:18922656 PMID:18925476 PMID:19280886 PMID:19359288 PMID:19384566 PMID:19458312 PMID:19851413 PMID:19901811 PMID:21600756 PMID:21762181 PMID:21881875 PMID:21967628 PMID:22019193 PMID:22222864 PMID:22261437 PMID:22286266 PMID:22306018 PMID:22331491 PMID:22336593 PPDB:1373 Reaxys:1718733 UM-BBD_compID:c0038 Wikipedia:Ethanol ETHANOL Ethanol ethanol chebi_ontology 1-hydroxyethane Aethanol Aethylalkohol Alkohol C2H5OH Dehydrated ethanol EtOH Ethyl alcohol Methylcarbinol [CH2Me(OH)] [OEtH] alcohol alcohol etilico alcool ethylique etanol hydroxyethane spiritus vini CHEBI:16236 ethanol A pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3'-, 4'-, 5- and 7-positions. It is one of the most abundant flavonoids in edible vegetables, fruit and wine. Reference: PMID: 26648539 0 C15H10O7 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N 302.238 302.04265 OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1 CHEBI:11704 CHEBI:14991 CHEBI:26472 CHEBI:45280 CHEBI:8696 Beilstein:317313 CAS:117-39-5 DrugBank:DB04216 Drug_Central:3514 FooDB:FDB011904 Gmelin:579210 HMDB:HMDB0005794 KEGG:C00389 KNApSAcK:C00004631 LINCS:LSM-4199 LIPID_MAPS_instance:LMPK12110004 MetaCyc:CPD-520 PDBeChem:QUE PMID:16226777 PMID:17015250 PMID:17135030 PMID:17426744 PMID:18096136 PMID:18484521 PMID:18549926 PMID:18564899 PMID:18579649 PMID:18785622 PMID:19043800 PMID:19461927 PMID:22920589 PMID:23342112 PMID:23359794 PMID:27565033 PMID:27589790 PMID:27591927 PMID:27704720 Patent:KR20120121684 Patent:US2013012577 Reaxys:317313 Wikipedia:Quercetin 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one Quercetin chebi_ontology 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one 3,3',4',5,7-pentahydroxyflavone 3,5,7,3',4'-PENTAHYDROXYFLAVONE 3,5,7,3',4'-Pentahydroxyflavone sophoretin xanthaurine CHEBI:16243 quercetin The D-enantiomer of proline. 0 C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 ONIBWKKTOPOVIA-SCSAIBSYSA-N 115.13050 115.06333 OC(=O)[C@H]1CCCN1 CHEBI:13008 CHEBI:21070 CHEBI:42012 CHEBI:42129 CHEBI:42213 CHEBI:4226 CHEBI:45156 Beilstein:80811 CAS:344-25-2 DrugBank:DB02853 Gmelin:833984 HMDB:HMDB0003411 KEGG:C00763 MetaCyc:D-PROLINE PDBeChem:DPR PMID:19023642 PMID:20023020 PMID:20959625 PMID:21374575 PMID:21563681 PMID:22475019 PMID:22479580 Reaxys:80811 Wikipedia:D-proline D-PROLINE D-Proline D-proline chebi_ontology (2R)-pyrrolidine-2-carboxylic acid (R)-2-Carboxypyrrolidine (R)-pyrrolidine-2-carboxylic acid D-Prolin DPR CHEBI:16313 D-proline The (R)-enantiomer of carnitine. 0 C7H15NO3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 PHIQHXFUZVPYII-ZCFIWIBFSA-N 161.19894 161.10519 C[N+](C)(C)C[C@H](O)CC([O-])=O CHEBI:13091 CHEBI:21256 CHEBI:6202 Beilstein:4292315 Beilstein:5732837 CAS:541-15-1 DrugBank:DB00583 Drug_Central:513 Gmelin:1782973 HMDB:HMDB0000062 KEGG:C00318 KEGG:D02176 MetaCyc:CARNITINE PDBeChem:152 (3R)-3-hydroxy-4-(trimethylammonio)butanoate (R)-Carnitine (R)-carnitine chebi_ontology (-)-Carnitine (-)-L-Carnitine 3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide, inner salt Carnicor Carnitene Carnitine Carnitor L-Carnitine Levocarnitine Vitamin BT CHEBI:16347 (R)-carnitine An optically active form of cysteine having D-configuration. 0 C3H7NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 XUJNEKJLAYXESH-UWTATZPHSA-N 121.15922 121.01975 N[C@H](CS)C(O)=O CHEBI:12919 CHEBI:20921 CHEBI:4111 CHEBI:41887 Beilstein:1721407 CAS:921-01-7 DrugBank:DB03201 ECMDB:ECMDB03417 Gmelin:363236 HMDB:HMDB0003417 KEGG:C00793 KNApSAcK:C00007323 PDBeChem:DCY PMID:13761469 PMID:23340406 PMID:24800864 Reaxys:1721407 YMDB:YMDB00913 D-CYSTEINE D-Cysteine D-cysteine chebi_ontology (2S)-2-amino-3-mercaptopropanoic acid (2S)-2-amino-3-sulfanylpropanoic acid (S)-2-amino-3-mercaptopropanoic acid D-Amino-3-mercaptopropionic acid D-Cystein D-Zystein DCY CHEBI:16375 D-cysteine Compounds having the structure RSR (R =/= H). Such compounds were once called thioethers. 0 SR2 32.066 31.97207 CHEBI:13694 CHEBI:26960 CHEBI:9340 KEGG:C00297 sulfides chebi_ontology RSR Sulfide Thioether organic sulfides thioethers CHEBI:16385 organic sulfide An optically active form of threonine having D-configuration. 0 C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 AYFVYJQAPQTCCC-STHAYSLISA-N 119.11920 119.05824 C[C@H](O)[C@@H](N)C(O)=O CHEBI:13027 CHEBI:21107 CHEBI:42146 CHEBI:42196 CHEBI:42224 CHEBI:4254 CHEBI:45935 CHEBI:45990 Beilstein:1721643 Beilstein:4656043 CAS:632-20-2 DrugBank:DB03700 ECMDB:ECMDB21519 Gmelin:874136 HMDB:HMDB0013775 KEGG:C00820 PDBeChem:DTH PMID:15375647 PMID:17081141 PMID:22176976 Reaxys:1721643 YMDB:YMDB00802 D-THREONINE D-Threonine D-threonine chebi_ontology (2R,3S)-2-amino-3-hydroxybutanoic acid D-2-Amino-3-hydroxybutyric acid D-Threonin DTH CHEBI:16398 D-threonine The L-enantiomer of valine. 0 C5H11NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 KZSNJWFQEVHDMF-BYPYZUCNSA-N 117.14638 117.07898 CC(C)[C@H](N)C(O)=O CHEBI:13186 CHEBI:21417 CHEBI:46282 CHEBI:46376 CHEBI:46418 CHEBI:46484 CHEBI:6321 Beilstein:1721136 CAS:72-18-4 DrugBank:DB00161 Drug_Central:4128 Gmelin:2827 HMDB:HMDB0000883 KEGG:C00183 KEGG:D00039 KNApSAcK:C00001398 MetaCyc:VAL PDBeChem:VAL PMID:14608070 PMID:17670823 PMID:21706252 PMID:22138982 PMID:22287678 PMID:22585822 Reaxys:1721136 Wikipedia:L-valine L-Valine L-valine chebi_ontology (2S)-2-amino-3-methylbutanoic acid (S)-valine 2-Amino-3-methylbutyric acid L-(+)-alpha-Aminoisovaleric acid L-Valin L-alpha-Amino-beta-methylbutyric acid V VALINE Val CHEBI:16414 L-valine An alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2. 0 C3H7NO2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) QNAYBMKLOCPYGJ-UHFFFAOYSA-N 89.09322 89.04768 CC(N)C(O)=O CHEBI:13748 CHEBI:22277 CHEBI:2539 Beilstein:635807 CAS:302-72-7 Drug_Central:4306 Gmelin:2449 KEGG:C01401 PMID:17439666 PMID:22264337 Reaxys:635807 Wikipedia:Alanine 2-aminopropanoic acid Alanine alanine chebi_ontology 2-Aminopropanoic acid 2-Aminopropionic acid A ALA Alanin alanina CHEBI:16449 alanine The R-enantiomer of serine. 0 C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 MTCFGRXMJLQNBG-UWTATZPHSA-N 105.09262 105.04259 N[C@H](CO)C(O)=O CHEBI:13019 CHEBI:143888 CHEBI:21090 CHEBI:42262 CHEBI:4245 Beilstein:1721403 CAS:312-84-5 DrugBank:DB03929 ECMDB:ECMDB03406 Gmelin:1041392 HMDB:HMDB0003406 KEGG:C00740 MetaCyc:D-SERINE PDBeChem:DSN PMID:11864625 PMID:12850593 PMID:19212759 PMID:19217074 PMID:21295046 PMID:21914633 PMID:21956571 PMID:22117694 PMID:22128843 PMID:22266400 PMID:22280157 PMID:22362148 PMID:22369458 PMID:22445805 PMID:22465696 PMID:22486999 Reaxys:1721403 YMDB:YMDB00284 D-SERINE D-Serine D-serine chebi_ontology (2R)-2-amino-3-hydroxypropanoic acid (R)-2-Amino-3-hydroxy-propionic acid (R)-2-amino-3-hydroxypropanoic acid D-Serin DSN CHEBI:16523 D-serine The L-enantiomer of methionine. 0 C5H11NO2S InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 FFEARJCKVFRZRR-BYPYZUCNSA-N 149.21238 149.05105 CSCC[C@H](N)C(O)=O CHEBI:13141 CHEBI:21360 CHEBI:43990 CHEBI:6271 CAS:63-68-3 DrugBank:DB00134 Drug_Central:3347 ECMDB:ECMDB00696 Gmelin:26935 HMDB:HMDB0000696 KEGG:C00073 KEGG:D00019 KNApSAcK:C00001379 MetaCyc:MET PDBeChem:MET_LFOH PMID:16575097 PMID:21683740 PMID:21946918 PMID:22200379 PMID:22370952 PMID:22448874 PMID:22517898 PMID:24126240 PMID:24939187 PMID:5764336 Reaxys:1722294 YMDB:YMDB00318 L-Methionine L-methionine chebi_ontology (2S)-2-amino-4-(methylsulfanyl)butanoic acid (S)-2-amino-4-(methylthio)butanoic acid (S)-2-amino-4-(methylthio)butyric acid (S)-methionine L-(-)-methionine L-Methionin L-alpha-amino-gamma-methylmercaptobutyric acid M METHIONINE Met Methionine CHEBI:16643 L-methionine Any member of the class of organooxygen compounds that is a polyhydroxy-aldehyde or -ketone or a lactol resulting from their intramolecular condensation (monosaccharides); substances derived from these by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom; and polymeric products arising by intermolecular acetal formation between two or more such molecules (disaccharides, polysaccharides and oligosaccharides). Carbohydrates contain only carbon, hydrogen and oxygen atoms; prior to any oxidation or reduction, most have the empirical formula Cm(H2O)n. Compounds obtained from carbohydrates by substitution, etc., are known as carbohydrate derivatives and may contain other elements. Cyclitols are generally not regarded as carbohydrates. CHEBI:15131 CHEBI:23008 CHEBI:9318 Wikipedia:Carbohydrate carbohydrate carbohydrates chebi_ontology Kohlenhydrat Kohlenhydrate a carbohydrate carbohidrato carbohidratos glucide glucides glucido glucidos hydrates de carbone saccharide saccharides saccharidum CHEBI:16646 carbohydrate peptide Amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another with formal loss of water. The term is usually applied to structures formed from alpha-amino acids, but it includes those derived from any amino carboxylic acid. Amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another with formal loss of water. The term is usually applied to structures formed from alpha-amino acids, but it includes those derived from any amino carboxylic acid. X = OH, OR, NH2, NHR, etc. 0 (C2H2NOR)nC2H3NOR CHEBI:14753 CHEBI:25906 CHEBI:7990 KEGG COMPOUND:C00012 KEGG:C00012 Peptide peptides chebi_ontology C2H4NO2R(C2H2NOR)n Peptid peptido peptidos CHEBI:16670 peptide A fatty alcohol consisting of a chain of 3 to greater than 27 carbon atoms in which a hydroxy group is attached to a saturated carbon atom different from the terminal carbons. Secondary fatty alcohols may be saturated or unsaturated and may be branched or unbranched. 0 CH2OR2 30.026 30.01056 *C(O)* chebi_ontology a secondary fatty alcohol CHEBI:167095 secondary fatty alcohol an N-acyl-ethanolamine where the acyl group is a fatty acyl chain with composition not specified, major species at pH 7.3. 0 C3H6NO2R 88.085 88.03985 N(C(*)=O)(CCO)[H] chebi_ontology an N-(fatty acyl)-ethanolamine CHEBI:167098 N-(fatty acyl)-ethanolamine A six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system. 0 C6H6 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N 78.11184 78.04695 c1ccccc1 CHEBI:13876 CHEBI:22703 CHEBI:3025 CHEBI:41187 Beilstein:969212 CAS:71-43-2 Gmelin:1671 HMDB:HMDB0001505 KEGG:C01407 PDBeChem:BNZ PMID:11684179 PMID:11993966 PMID:12857942 PMID:14677922 PMID:15468289 PMID:15935818 PMID:16161967 PMID:17373369 PMID:18072742 PMID:18407866 PMID:18409691 PMID:18836923 PMID:19228219 PMID:21325737 PMID:23088855 PMID:23222815 PMID:23534829 PMID:6353911 PMID:8124204 Reaxys:969212 UM-BBD_compID:c0142 Wikipedia:Benzene BENZENE Benzene benzene chebi_ontology Benzen Benzine Benzol Bicarburet of hydrogen Coal naphtha Mineral naphtha Phene Pyrobenzol Pyrobenzole [6]annulene benzole cyclohexatriene phenyl hydride CHEBI:16716 benzene A substance which is poisonous to fish and is primarily used to eliminate dominant species of fish in water. Wikipedia:Piscicide chebi_ontology piscicides CHEBI:167183 piscicide 0 C2H4NO2R 74.05870 74.02420 N[C@H]([*])C(O)=O CHEBI:12909 CHEBI:13625 CHEBI:20906 CHEBI:4097 KEGG:C00405 D-alpha-amino acid D-alpha-amino acids chebi_ontology D-Amino acid D-alpha-amino acids CHEBI:16733 D-alpha-amino acid Any oligosaccharide, polysaccharide or their derivatives consisting of monosaccharides or monosaccharide derivatives linked by glycosidic bonds. See also http://www.ontobee.org/ontology/GNO?iri=http://purl.obolibrary.org/obo/GNO_00000001. chebi_ontology glycans CHEBI:167559 glycan A sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. 0 C5H11NO2S InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) FFEARJCKVFRZRR-UHFFFAOYSA-N 149.21238 149.05105 CSCCC(N)C(O)=O CHEBI:14590 CHEBI:25229 CHEBI:6829 Beilstein:636185 CAS:59-51-8 Gmelin:3117 KEGG:C01733 KEGG:D04983 PMID:16702333 PMID:22264337 PMID:2543976 Reaxys:636185 UM-BBD_compID:c0094 Wikipedia:Methionine Methionine methionine chebi_ontology 2-Amino-4-(methylthio)butyric acid 2-amino-4-(methylsulfanyl)butanoic acid 2-amino-4-(methylthio)butanoic acid DL-Methionine Hmet M Met Methionin Racemethionine alpha-amino-gamma-methylmercaptobutyric acid metionina CHEBI:16811 methionine A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. PMID: 27344959 Reference: PMID: 5799033 https://www.drugbank.ca/drugs/DB01024 0 C17H20O6 InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ HPNSFSBZBAHARI-RUDMXATFSA-N 320.33710 320.12599 COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O CHEBI:43973 Beilstein:318158 CAS:24280-93-1 DrugBank:DB01024 Drug_Central:1860 KEGG:D05096 PDBeChem:MOA PMID:11272311 PMID:15470161 PMID:16629948 PMID:16640327 PMID:17482154 PMID:17498396 PMID:18194117 PMID:18611107 PMID:18996104 PMID:19689217 Patent:US4753935 Reaxys:318158 Wikipedia:Mycophenolic_acid (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid chebi_ontology (E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid Micofenolico acido Mycophenolate Mycophenolsaeure acide mycophenolique acido micofenolico acidum mycophenolicum mycophenolic acid CHEBI:168396 mycophenolic acid 0 C30H44O6 InChI=1S/C30H44O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22,24,34H,8-15H2,1-7H3,(H,35,36)/t16-,17-,20-,22+,24+,28+,29-,30-/m1/s1 XRXBNTYHQXKSAO-WRRQQOFWSA-N 500.676 500.31379 O[C@@H]1[C@@]2([C@@]([C@](C1)([C@@H](CC(=O)C[C@@H](C)C(O)=O)C)[H])(CC(=O)C3=C2CC[C@@]4([C@@]3(CCC(=O)C4(C)C)C)[H])C)C CAS:98665-21-5 Chemspider:417367 (2R,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid chebi_ontology CHEBI:168397 Ganolucidic acid A The D-enantiomer of the alpha-amino acid lysine. 0 C6H14N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 KDXKERNSBIXSRK-RXMQYKEDSA-N 146.18764 146.10553 NCCCC[C@@H](N)C(O)=O CHEBI:12994 CHEBI:21046 CHEBI:4203 CHEBI:42062 Beilstein:1722530 CAS:923-27-3 DrugBank:DB03252 Gmelin:1926332 HMDB:HMDB0003405 KEGG:C00739 MetaCyc:CPD-219 PDBeChem:DLY PMID:10571145 PMID:10930630 PMID:125972 PMID:15561717 PMID:15914930 PMID:16595662 PMID:17259313 PMID:22569959 PMID:23023754 PMID:23090865 PMID:2435906 PMID:2493343 PMID:2503300 PMID:2510957 PMID:4359655 PMID:4391118 PMID:4710063 PMID:5128165 PMID:6448848 PMID:7563967 PMID:77880 PMID:8063049 PMID:8234494 PMID:8405749 PMID:9163947 PMID:9430472 Reaxys:1722530 (2R)-2,6-diaminohexanoic acid D-LYSINE D-Lysine D-lysine chebi_ontology (R)-2,6-diaminohexanoic acid D-2,6-Diaminohexanoic acid D-Lysin DLY CHEBI:16855 D-lysine An optically active form of threonine having L-configuration. 0 C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 AYFVYJQAPQTCCC-GBXIJSLDSA-N 119.11920 119.05824 C[C@@H](O)[C@H](N)C(O)=O CHEBI:13175 CHEBI:21403 CHEBI:42083 CHEBI:45843 CHEBI:45983 CHEBI:6308 Beilstein:1721646 CAS:72-19-5 DrugBank:DB00156 Drug_Central:4254 ECMDB:ECMDB00167 Gmelin:82510 HMDB:HMDB0000167 KEGG:C00188 KEGG:D00041 KNApSAcK:C00001394 PDBeChem:THR PMID:11964235 PMID:12523390 PMID:16659349 PMID:17379183 PMID:22289691 PMID:22342587 PMID:22513921 PMID:22770225 PMID:24671569 Reaxys:1721646 UM-BBD_compID:c0413 Wikipedia:Threonine YMDB:YMDB00214 L-Threonine L-threonine chebi_ontology (2S)-threonine (2S,3R)-(-)-Threonine (2S,3R)-2-amino-3-hydroxybutanoic acid 2-Amino-3-hydroxybutyric acid L-(-)-Threonine L-2-Amino-3-hydroxybutyric acid L-Threonin L-alpha-amino-beta-hydroxybutyric acid T THREONINE Thr CHEBI:16857 L-threonine An optically active form of methionine having D-configuration. 0 C5H11NO2S InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 FFEARJCKVFRZRR-SCSAIBSYSA-N 149.21238 149.05105 CSCC[C@@H](N)C(O)=O CHEBI:13005 CHEBI:21065 CHEBI:4215 CHEBI:44071 Beilstein:1722293 CAS:348-67-4 DrugBank:DB02893 ECMDB:ECMDB21203 Gmelin:26934 KEGG:C00855 MetaCyc:CPD-218 PDBeChem:MED PMID:15375647 PMID:20431016 PMID:20872028 PMID:21480759 PMID:21750343 PMID:21924333 PMID:22192214 PMID:22304623 PMID:318639 Reaxys:1722293 YMDB:YMDB00816 D-METHIONINE D-Methionine D-methionine chebi_ontology (2R)-2-amino-4-(methylsulfanyl)butanoic acid (R)-2-amino-4-(methylthio)butanoic acid (R)-methionine D-2-Amino-4-(methylthio)butyric acid D-Methionin MED CHEBI:16867 D-methionine A monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves. 0 C7H6O3 InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) YGSDEFSMJLZEOE-UHFFFAOYSA-N 138.12070 138.03169 OC(=O)c1ccccc1O CHEBI:26597 CHEBI:45521 CHEBI:9006 Beilstein:774890 CAS:69-72-7 DrugBank:DB00936 Drug_Central:2416 Gmelin:3418 HMDB:HMDB0001895 KEGG:C00805 KEGG:D00097 KNApSAcK:C00000206 LINCS:LSM-4763 MetaCyc:CPD-110 PDBeChem:SAL PMID:11016405 PMID:12865403 PMID:1650428 PMID:19400653 PMID:19816125 PMID:22770225 PMID:29079364 PMID:32807953 PMID:3425858 Reaxys:774890 Wikipedia:Salicylic_Acid 2-hydroxybenzoic acid Salicylic acid chebi_ontology 2-HYDROXYBENZOIC ACID 2-carboxyphenol o-Hydroxybenzoic acid o-carboxyphenol o-hydroxybenzoic acid CHEBI:16914 salicylic acid Reference: PMID: 33031085 0 C10H7N3O4S InChI=1S/C10H7N3O4S/c14-7-4-2-1-3-6(7)9(15)12-10-11-5-8(18-10)13(16)17/h1-5,14H,(H,11,12,15) FDTZUTSGGSRHQF-UHFFFAOYSA-N 265.240 265.01573 S1C(NC(=O)C=2C(O)=CC=CC2)=NC=C1[N+]([O-])=O CAS:173903-47-4 Chemspider:349588 HMDB:HMDB0060597 2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide chebi_ontology CHEBI:169666 Desacetyl-nitazoxanide deoxyribonucleic acid High molecular weight, linear polymers, composed of nucleotides containing deoxyribose and linked by phosphodiester bonds; DNA contain the genetic information of organisms. deoxyribonucleic acid A guanidinium ion resulting from the protonation of the guanidyl group of camostat. Major microspecies at pH 7.3. +1 C20H23N4O5 InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)/p+1 XASIMHXSUQUHLV-UHFFFAOYSA-O 399.426 399.16630 CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=[NH2+])C=C2)C=C1 amino{4-[(4-{2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl}phenoxy)carbonyl]anilino}methaniminium chebi_ontology camostat cation CHEBI:169939 camostat(1+) The D-enantiomer of phenylalanine. 0 C9H11NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 COLNVLDHVKWLRT-MRVPVSSYSA-N 165.18918 165.07898 N[C@H](Cc1ccccc1)C(O)=O CHEBI:13007 CHEBI:21067 CHEBI:42207 CHEBI:4224 Beilstein:2804068 CAS:673-06-3 DrugBank:DB02556 ECMDB:ECMDB20144 Gmelin:83219 KEGG:C02265 MetaCyc:CPD-216 PDBeChem:DPN PMID:22382026 PMID:22397264 PMID:24464217 PMID:7114516 Reaxys:2804068 YMDB:YMDB00995 (2R)-2-amino-3-phenylpropanoic acid D-PHENYLALANINE D-Phenylalanine D-phenylalanine chebi_ontology D-Phe D-alpha-Amino-beta-phenylpropionic acid DPN phenylalanine D-form CHEBI:16998 D-phenylalanine An azabicyclohexane that is (1R,5S)-3-azabicyclo[3.1.0]hexane substituted by {(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}aminoacyl, 3-methyl-N-(trifluoroacetyl)-L-valinamide, methyl and methyl groups at positions 2S, 3, 6 and 6, respectively. It is an inhibitor of SARS-CoV-2 main protease which is currently under clinical development for the treatment of COVID-19. 0 C23H32F3N5O4 InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1 LIENCHBZNNMNKG-OJFNHCPVSA-N 499.535 499.24064 [H][C@]12CN([C@H](C(=O)N[C@@H](C[C@]3([H])CCNC3=O)C#N)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C (1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide chebi_ontology PF 07321332 PF07321332 CHEBI:170007 Nirmatrelvir PF-07321332 chebi_ontology azabicyclohexane derivative azabicyclohexane derivatives azabicyclohexanes CHEBI:170008 azabicyclohexane A DNA polymerase inhibitor that interferes with the action of a RNA-directed RNA polymerase (EC 2.7.7.48). Wikipedia:RNA-dependent_RNA_polymerase chebi_ontology 3D polymerase inhibitor 3D polymerase inhibitors EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitors EC 2.7.7.48 inhibitor EC 2.7.7.48 inhibitors PB1 proteins inhibitor PB1 proteins inhibitors PB2 proteins inhibitor PB2 proteins inhibitors Q-beta replicase inhibitor Q-beta replicase inhibitors RDRP inhibitor RDRP inhibitors RNA nucleotidyltransferase (RNA-directed) inhibitor RNA nucleotidyltransferase (RNA-directed) inhibitors RNA replicase inhibitor RNA replicase inhibitors RNA synthetase inhibitor RNA synthetase inhibitors RNA transcriptase inhibitor RNA transcriptase inhibitors RNA-dependent RNA polymerase inhibitor RNA-dependent RNA polymerase inhibitors RNA-dependent RNA replicase inhibitor RNA-dependent RNA replicase inhibitors RNA-dependent ribonucleate nucleotidyltransferase inhibitor RNA-dependent ribonucleate nucleotidyltransferase inhibitors RNA-directed RNA polymerase inhibitor RNA-directed RNA polymerase inhibitors phage f2 replicase inhibitor phage f2 replicase inhibitors polymerase L inhibitor polymerase L inhibitors ribonucleic acid replicas inhibitor ribonucleic acid replicas inhibitors ribonucleic acid-dependent ribonucleate nucleotidyltransferase inhibitor ribonucleic acid-dependent ribonucleate nucleotidyltransferase inhibitors ribonucleic acid-dependent ribonucleic acid polymeras inhibitor ribonucleic acid-dependent ribonucleic acid polymeras inhibitors ribonucleic replicase inhibitor ribonucleic replicase inhibitors ribonucleic synthetase inhibitor ribonucleic synthetase inhibitors CHEBI:170010 EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor A C21-steroid hormone in which a pregnane skeleton carries oxo substituents at positions 3 and 20 and is unsaturated at C(4)-C(5). As a hormone, it is involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species. Reference: PMID: 21084640 0 C21H30O2 InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 RJKFOVLPORLFTN-LEKSSAKUSA-N 314.46170 314.22458 [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O CHEBI:14896 CHEBI:18798 CHEBI:26269 CHEBI:439 CHEBI:45786 CHEBI:8453 Beilstein:1915950 CAS:57-83-0 DrugBank:DB00396 Drug_Central:2279 Gmelin:708590 HMDB:HMDB0001830 KEGG:C00410 KEGG:D00066 MetaCyc:PROGESTERONE PDBeChem:STR PMID:10438974 PMID:9506942 Reaxys:1915950 Wikipedia:Progesterone PROGESTERONE Progesterone pregn-4-ene-3,20-dione progesterone chebi_ontology (S)-4-Pregnene-3,20-dione (S)-Pregn-4-en-3,20-dione (S)-Progesterone 17alpha-progesterone 4-Pregnene-3,20-dione Agolutin Akrolutin Crinone Delta(4)-pregnene-3,20-dione Gelbkoerperhormon Progesteron corpus luteum hormone luteohormone CHEBI:17026 progesterone 0 CH4NR 30.04920 30.03437 NC[*] CHEBI:13431 CHEBI:8749 KEGG:C00375 chebi_ontology RCH2NH2 primary aliphatic amines CHEBI:17062 primary aliphatic amine A compound in which a carbonyl group is bonded to two carbon atoms: R2C=O (neither R may be H). 0 COR2 28.010 27.99491 [*]C([*])=O CHEBI:13427 CHEBI:13646 CHEBI:24974 CHEBI:6127 CHEBI:8742 KEGG COMPOUND:C00709 KEGG COMPOUND:C01450 KEGG:C01450 Wikipedia:Ketone Ketone ketones chebi_ontology COR2 Keton R-CO-R' [*]C([*])=O a ketone cetone ketones CHEBI:17087 ketone A compound in which one or more of the OH groups of phosphoric acid have been replaced with an amino or substituted amino group. The term is commonly confined to the phosphoric triamides, P(=O)(NR2)3, since replacement of one or two OH groups produces phosphoramidic acids: P(=O)(OH)(NR2)2 , P(=O)(OH)2(NR2). CHEBI:14827 CHEBI:26076 CHEBI:8162 chebi_ontology phosphamide phosphamides phosphoramides CHEBI:17102 phosphoramide The L-enantiomer of serine. 0 C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 MTCFGRXMJLQNBG-REOHCLBHSA-N 105.09262 105.04259 N[C@@H](CO)C(O)=O CHEBI:13167 CHEBI:21387 CHEBI:45440 CHEBI:45451 CHEBI:45590 CHEBI:45597 CHEBI:45677 CHEBI:6301 Beilstein:1721404 CAS:56-45-1 DrugBank:DB00133 Drug_Central:4127 ECMDB:ECMDB00187 Gmelin:2570 HMDB:HMDB0000187 KEGG:C00065 KEGG:D00016 KNApSAcK:C00001393 MetaCyc:SER PDBeChem:SER PMID:1650428 PMID:17439666 PMID:19062365 PMID:21956576 PMID:22265470 PMID:22393170 PMID:22547037 PMID:22566084 PMID:22566694 Reaxys:1721404 Wikipedia:L-serine YMDB:YMDB00112 L-Serine L-serine chebi_ontology (2S)-2-amino-3-hydroxypropanoic acid (S)-(-)-serine (S)-2-amino-3-hydroxypropanoic acid (S)-alpha-Amino-beta-hydroxypropionic acid (S)-serine L-(-)-serine L-2-Amino-3-hydroxypropionic acid L-3-Hydroxy-2-aminopropionic acid L-3-Hydroxy-alanine L-Ser L-Serin S SERINE Ser Serine beta-Hydroxy-L-alanine beta-Hydroxyalanine CHEBI:17115 L-serine A short-chain fatty acid anion that is the conjugate base of hexanoic acid (also known as caproic acid). -1 C6H11O2 InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1 FUZZWVXGSFPDMH-UHFFFAOYSA-M 115.15034 115.07645 CCCCCC([O-])=O CHEBI:14398 CHEBI:24569 Beilstein:3601453 CAS:151-33-7 ECMDB:ECMDB21229 Gmelin:326340 KEGG:C01585 MetaCyc:HEXANOATE hexanoate chebi_ontology 1-hexanoate 1-pentacarboxylate 1-pentanecarboxylate CH3-[CH2]4-COO(-) butylacetate caproate capronate hexoate hexylate n-caproate n-hexanoate n-hexoate n-hexylate nPnCO2 anion pentanecarboxylate pentylformate CHEBI:17120 hexanoate An amino-acid betaine that is butanoate substituted with a hydroxy group at position C-3 and a trimethylammonium group at C-4. 0 C7H15NO3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 PHIQHXFUZVPYII-UHFFFAOYSA-N 161.19894 161.10519 C[N+](C)(C)CC(O)CC([O-])=O CHEBI:11817 CHEBI:13947 CHEBI:20047 CHEBI:23038 Beilstein:1866665 CAS:461-06-3 DrugBank:DB02648 KEGG:C00487 MetaCyc:DL-CARNITINE PMID:22770225 PMID:23868375 Patent:US4255449 Patent:US4315944 Reaxys:1866665 Wikipedia:Carnitine 3-hydroxy-4-(trimethylammonio)butanoate carnitine chebi_ontology D,L-carnitine CHEBI:17126 carnitine -1 HO3S InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1 LSNNMFCWUKXFEE-UHFFFAOYSA-M 81.07214 80.96519 OS([O-])=O CHEBI:13367 CHEBI:5598 CAS:15181-46-1 Gmelin:1455 KEGG:C11481 PDBeChem:SO3 hydrogen(trioxidosulfate)(1-) hydrogensulfite(1-) hydrogentrioxosulfate(1-) hydrogentrioxosulfate(IV) hydroxidodioxidosulfate(1-) monohydrogentrioxosulfate chebi_ontology Bisulfite HSO3(-) HSO3- Hydrogen sulfite [SO2(OH)](-) bisulfite bisulphite hydrogen sulfite(1-) hydrosulfite anion CHEBI:17137 hydrogensulfite An antiparasitic agent which is effective against amoeba, a genus of single-celled amoeboids in the family Amoebidae. chebi_ontology amebicide amebicides amoebicide amoebicides anti-amoebic agent anti-amoebic agents anti-amoebic drug anti-amoebic drugs antiamoebic antiamoebic agents antiamoebic drug antiamoebic drugs antiamoebics CHEBI:171664 antiamoebic agent An optically active form of asparagine having L-configuration. 0 C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 DCXYFEDJOCDNAF-REOHCLBHSA-N 132.11800 132.05349 N[C@@H](CC(N)=O)C(O)=O CHEBI:13083 CHEBI:21242 CHEBI:40902 CHEBI:6191 Beilstein:1723527 CAS:70-47-3 DrugBank:DB00174 Drug_Central:4126 ECMDB:ECMDB00168 FooDB:FDB000787 Gmelin:3334 HMDB:HMDB0000168 KEGG:C00152 KNApSAcK:C00001341 MetaCyc:ASN PDBeChem:ASN PMID:12142634 PMID:15907185 PMID:16190636 PMID:16368161 PMID:16668324 PMID:17497286 PMID:21800258 PMID:21854356 PMID:22513289 Reaxys:1723527 Wikipedia:Asparagine YMDB:YMDB00226 L-Asparagine L-asparagine chebi_ontology (2S)-2,4-diamino-4-oxobutanoic acid (2S)-2-amino-3-carbamoylpropanoic acid (S)-2-amino-3-carbamoylpropanoic acid (S)-Asparagine 2-Aminosuccinamic acid ASPARAGINE Asn Aspartamic acid L-2-aminosuccinamic acid L-Asparagin L-aspartic acid beta-amide N alpha-aminosuccinamic acid CHEBI:17196 L-asparagine Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles. 0 C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-N 115.13050 115.06333 OC(=O)[C@@H]1CCCN1 CHEBI:13154 CHEBI:184637 CHEBI:21373 CHEBI:42067 CHEBI:45040 CHEBI:45100 CHEBI:45159 CHEBI:6286 Beilstein:80810 CAS:147-85-3 DrugBank:DB00172 Drug_Central:4125 Gmelin:50152 HMDB:HMDB0000162 KEGG:C00148 KEGG:D00035 KNApSAcK:C00001388 MetaCyc:PRO PDBeChem:PRO PMID:11076505 PMID:12770004 PMID:14975886 PMID:15576824 PMID:15838615 PMID:15894682 PMID:15973048 PMID:16033917 PMID:16190672 PMID:16501220 PMID:16656443 PMID:16657874 PMID:16668324 PMID:17127472 PMID:17608428 PMID:18551589 PMID:18802692 PMID:18973300 PMID:19215998 PMID:19580280 PMID:19656302 PMID:19688381 PMID:19811425 PMID:22139509 PMID:22201772 PMID:22451406 PMID:22475019 PMID:22482728 PMID:22491679 PMID:22770225 Reaxys:80810 Wikipedia:L-proline L-Proline L-proline chebi_ontology (-)-(S)-proline (-)-2-pyrrolidinecarboxylic acid (-)-proline (2S)-pyrrolidine-2-carboxylic acid (S)-2-carboxypyrrolidine (S)-2-pyrrolidinecarboxylic acid (S)-pyrrolidine-2-carboxylic acid 2-Pyrrolidinecarboxylic acid L-(-)-proline L-Prolin L-alpha-pyrrolidinecarboxylic acid L-pyrrolidine-2-carboxylic acid P PROLINE prolina proline prolinum CHEBI:17203 L-proline The 7H-tautomer of purine. 0 C5H4N4 InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) KDCGOANMDULRCW-UHFFFAOYSA-N 120.11222 120.04360 c1ncc2[nH]cnc2n1 CHEBI:14968 CHEBI:8639 Beilstein:3200 Gmelin:601779 HMDB:HMDB0001366 KEGG:C15587 Reaxys:3200 7H-purine chebi_ontology Purine Purine base CHEBI:17258 7H-purine The conjugate base of propionic acid; a key precursor in lipid biosynthesis. -1 C3H5O2 InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 XBDQKXXYIPTUBI-UHFFFAOYSA-M 73.07060 73.02950 CCC([O-])=O CHEBI:14903 CHEBI:26290 Beilstein:3587503 CAS:72-03-7 Gmelin:1820 KEGG:C00163 PMID:17951291 PMID:18375549 PMID:2647392 UM-BBD_compID:c0277 propanoate propionate chebi_ontology CH3-CH2-COO(-) EtCO2 anion carboxylatoethane ethanecarboxylate ethylformate metacetonate methylacetate propanate propanoate propanoic acid, ion(1-) pseudoacetate CHEBI:17272 propionate The L-enantiomer of phenylalanine. 0 C9H11NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 COLNVLDHVKWLRT-QMMMGPOBSA-N 165.18918 165.07898 N[C@@H](Cc1ccccc1)C(O)=O CHEBI:13151 CHEBI:21370 CHEBI:44851 CHEBI:44885 CHEBI:45079 CHEBI:6282 Beilstein:1910408 CAS:63-91-2 DrugBank:DB00120 Drug_Central:2144 ECMDB:ECMDB00159 Gmelin:50837 HMDB:HMDB0000159 KEGG:C00079 KEGG:D00021 KNApSAcK:C00001386 MetaCyc:PHE PDBeChem:PHE PMID:13945318 PMID:16893175 PMID:17784858 PMID:21203787 PMID:21956539 PMID:22081386 PMID:22112574 PMID:22143120 PMID:22209218 PMID:22494897 PMID:23836015 PMID:24464217 PMID:24733517 PMID:24966042 Reaxys:1910408 Wikipedia:Phenylalanine YMDB:YMDB00304 (2S)-2-amino-3-phenylpropanoic acid L-Phenylalanine L-phenylalanine chebi_ontology (S)-2-Amino-3-phenylpropionic acid (S)-alpha-Amino-beta-phenylpropionic acid 3-phenyl-L-alanine F PHENYLALANINE Phe beta-phenyl-L-alanine CHEBI:17295 L-phenylalanine A primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens. 0 C6H7N InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 PAYRUJLWNCNPSJ-UHFFFAOYSA-N 93.12650 93.05785 Nc1ccccc1 CHEBI:13834 CHEBI:22561 CHEBI:2732 CHEBI:40796 Beilstein:605631 CAS:62-53-3 DrugBank:DB06728 Gmelin:2796 HMDB:HMDB0003012 KEGG:C00292 MetaCyc:ANILINE PDBeChem:ANL PMID:11304127 PMID:17135213 PMID:23821252 PMID:3779628 PMID:6205897 Reaxys:605631 Wikipedia:Aniline ANILINE Aniline aniline chebi_ontology Anilin Benzenamine Phenylamine aminobenzene aminophen benzeneamine kyanol CHEBI:17296 aniline Any substance that inhibits the process of ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms. PMID:32015325 PMID:32256352 PMID:32413317 PMID:33495651 Wikipedia:Ferroptosis chebi_ontology ferroptosis inhibitors CHEBI:173084 ferroptosis inhibitor Any substance that induces or promotes ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms. PMID:31899616 PMID:32015325 PMID:33167414 PMID:34012798 Wikipedia:Ferroptosis chebi_ontology ferroptosis inducers CHEBI:173085 ferroptosis inducer A sulfur oxoanion that is the conjugate base of hydrogen sulfite (H2SO3). -2 O3S InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2 LSNNMFCWUKXFEE-UHFFFAOYSA-L 80.06420 79.95791 [O-]S([O-])=O CHEBI:15139 CHEBI:45548 CAS:14265-45-3 Gmelin:1449 PDBeChem:SO3 sulfite trioxidosulfate(2-) trioxosulfate(2-) trioxosulfate(IV) chebi_ontology SO3 SO3(2-) SULFITE ION [SO3](2-) sulphite CHEBI:17359 sulfite Any carboxylic ester obtained by the O-acylation of carnitine. CHEBI:12712 CHEBI:7673 chebi_ontology CHEBI:17387 O-acylcarnitine A straight-chain saturated fatty acid containing five carbon atoms. 0 C5H10O2 InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) NQPDZGIKBAWPEJ-UHFFFAOYSA-N 102.13170 102.06808 CCCCC(O)=O CHEBI:113448 CHEBI:27263 CHEBI:27264 CHEBI:43606 CHEBI:44803 CHEBI:7980 Beilstein:969454 CAS:109-52-4 DrugBank:DB02406 Gmelin:26714 HMDB:HMDB0000892 KEGG:C00803 KNApSAcK:C00001208 LIPID_MAPS_instance:LMFA01010005 PDBeChem:LEA PMID:20507156 PPDB:3130 Reaxys:969454 Wikipedia:Valeric_acid Valeric acid pentanoic acid chebi_ontology 1-butanecarboxylic acid CH3-[CH2]3-COOH PENTANOIC ACID Pentanoate Pentanoic acid Valerate Valerianic acid Valeriansaeure n-BuCOOH n-Pentanoate n-Valeric acid n-pentanoic acid n-valeric acid pentoic acid propylacetic acid valeric acid, normal CHEBI:17418 valeric acid A compound RC(=O)H, in which a carbonyl group is bonded to one hydrogen atom and to one R group. 0 CHOR 29.01800 29.00274 [H]C([*])=O CHEBI:13432 CHEBI:13753 CHEBI:13805 CHEBI:13806 CHEBI:22291 CHEBI:2554 CHEBI:8750 KEGG:C00071 Aldehyde aldehyde aldehydes chebi_ontology Aldehyd RC(=O)H RCHO aldehido aldehidos aldehydes aldehydum an aldehyde CHEBI:17478 aldehyde A pseudohalide anion that is the conjugate base of hydrogen cyanide. -1 CN InChI=1S/CN/c1-2/q-1 XFXPMWWXUTWYJX-UHFFFAOYSA-N 26.01740 26.00362 [C-]#N CHEBI:14038 CHEBI:3969 CHEBI:41780 Beilstein:1900509 CAS:57-12-5 Gmelin:89 HMDB:HMDB0002084 KEGG:C00177 MetaCyc:CPD-13584 PDBeChem:CYN PMID:11386635 PMID:14871577 PMID:17554165 PMID:7839575 Reaxys:1900509 Wikipedia:Cyanide Cyanide cyanide nitridocarbonate(1-) chebi_ontology CN(-) CN- CYANIDE ION Prussiate Zyanid CHEBI:17514 cyanide The carbon oxoanion resulting from the removal of a proton from carbonic acid. -1 CHO3 InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1 BVKZGUZCCUSVTD-UHFFFAOYSA-M 61.01684 60.99312 OC([O-])=O CHEBI:13363 CHEBI:22863 CHEBI:40961 CHEBI:5589 Beilstein:3903504 CAS:71-52-3 Gmelin:49249 HMDB:HMDB0000595 KEGG:C00288 MetaCyc:HCO3 PDBeChem:BCT PMID:17215880 PMID:17505962 PMID:18439416 PMID:28732801 PMID:29150416 PMID:29460248 PMID:29466234 PMID:4208463 Wikipedia:Bicarbonate Hydrogencarbonate hydrogen(trioxidocarbonate)(1-) hydrogencarbonate hydrogencarbonate(1-) hydrogentrioxocarbonate(1-) hydrogentrioxocarbonate(IV) hydroxidodioxidocarbonate(1-) chebi_ontology Acid carbonate BICARBONATE ION Bicarbonate HCO3(-) HCO3- [CO2(OH)](-) hydrogen carbonate CHEBI:17544 hydrogencarbonate An optically active form of cysteine having L-configuration. 0 C3H7NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 XUJNEKJLAYXESH-REOHCLBHSA-N 121.15800 121.01975 N[C@@H](CS)C(O)=O CHEBI:13095 CHEBI:21261 CHEBI:41227 CHEBI:41700 CHEBI:41768 CHEBI:41781 CHEBI:41811 CHEBI:6207 Beilstein:1721408 CAS:52-90-4 DrugBank:DB00151 Drug_Central:769 ECMDB:ECMDB00574 Gmelin:49991 HMDB:HMDB0000574 KEGG:C00097 KEGG:D00026 KNApSAcK:C00001351 MetaCyc:CYS PDBeChem:CYS PMID:11732994 PMID:13761469 PMID:22735334 Reaxys:1721408 Wikipedia:Cysteine YMDB:YMDB00046 L-Cysteine L-cysteine chebi_ontology (2R)-2-amino-3-mercaptopropanoic acid (2R)-2-amino-3-sulfanylpropanoic acid (R)-2-amino-3-mercaptopropanoic acid C CYSTEINE Cys E 920 E-920 E920 FREE CYSTEINE L-2-Amino-3-mercaptopropionic acid L-Cystein L-Zystein CHEBI:17561 L-cysteine A pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond. 0 C9H13N3O5 InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 UHDGCWIWMRVCDJ-XVFCMESISA-N 243.21674 243.08552 Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 CHEBI:14063 CHEBI:23515 CHEBI:4053 CHEBI:41649 CHEBI:41686 CHEBI:41704 Beilstein:89173 CAS:65-46-3 DrugBank:DB02097 Gmelin:84763 HMDB:HMDB0000089 KEGG:C00475 KEGG:D07769 MetaCyc:CYTIDINE PDBeChem:CTN PMID:12591866 PMID:15621516 PMID:19194376 Reaxys:89173 Wikipedia:Cytidine Cytidine cytidine chebi_ontology 1-beta-D-Ribofuranosylcytosine 1beta-D-ribofuranosylcytosine 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE 4-amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-one 4-amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone Cyd Cytidin Cytosine riboside Zytidin cytosine-1beta-D-Ribofuranoside CHEBI:17562 cytidine The simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent. 0 C7H8 InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 YXFVVABEGXRONW-UHFFFAOYSA-N 92.13842 92.06260 Cc1ccccc1 CHEBI:15248 CHEBI:27022 CHEBI:44023 CHEBI:9624 Beilstein:635760 CAS:108-88-3 DrugBank:DB01900 Gmelin:2456 KEGG:C01455 PDBeChem:MBN PMID:11182169 PMID:11314682 PMID:11846266 PMID:11991009 PMID:12062755 PMID:12213539 PMID:12237258 PMID:12784113 PMID:12876426 PMID:14512097 PMID:14559343 PMID:14605898 PMID:15015825 PMID:15019953 PMID:15119846 PMID:15193425 PMID:15542760 PMID:15567510 PMID:15695158 PMID:15796064 PMID:16316648 PMID:16348226 PMID:16601996 PMID:17145141 PMID:17175136 PMID:17497535 PMID:17725881 PMID:18397809 PMID:18832024 PMID:19261054 PMID:19384711 PMID:19429395 PMID:19635754 PMID:19765629 PMID:19825861 PMID:19928203 PMID:19969016 PMID:20347282 PMID:20837561 PMID:21430649 PMID:21655021 PMID:21731073 PMID:21802510 PMID:21840036 Reaxys:635760 UM-BBD_compID:c0114 Wikipedia:Toluene TOLUENE Toluene toluene chebi_ontology Toluen Toluol methylbenzene phenylmethane CHEBI:17578 toluene 12574 A 2'-deoxycytidine having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine is used in the treatment of various carcinomas, particularly non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. A 2'-deoxycytidine having geminal fluoro substituents in the 2'-position. Gemcitabine is used in various carcinomas: non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. https://www.drugbank.ca/drugs/DB00441 0 C9H11F2N3O4 InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 SDUQYLNIPVEERB-QPPQHZFASA-N 263.19810 263.07176 Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 CHEBI:42752 CHEBI:5295 Beilstein:5382060 CAS:95058-81-4 ChEMBL:11356111 ChEMBL:17101674 ChEMBL:175901 ChEMBL:17602464 ChEMBL:17887663 ChEMBL:17939651 ChEMBL:18186604 ChEMBL:18257544 ChemIDplus:95058-81-4 CiteXplore:11034044 CiteXplore:11061612 CiteXplore:11088063 CiteXplore:11122828 CiteXplore:11132538 CiteXplore:11142482 CiteXplore:11221019 CiteXplore:11374818 CiteXplore:11489002 CiteXplore:11504793 CiteXplore:11510027 CiteXplore:11585734 CiteXplore:11595724 CiteXplore:11807603 CiteXplore:11859947 CiteXplore:11901308 CiteXplore:12057041 CiteXplore:12057046 CiteXplore:12057157 CiteXplore:12115355 CiteXplore:12142097 CiteXplore:12571808 CiteXplore:12722678 CiteXplore:12722691 CiteXplore:12743987 CiteXplore:12761494 CiteXplore:12798170 CiteXplore:12917815 CiteXplore:12954073 CiteXplore:14606642 CiteXplore:14653877 CiteXplore:14720338 CiteXplore:15131028 CiteXplore:15160243 CiteXplore:15221904 CiteXplore:15282439 CiteXplore:15297392 CiteXplore:15542781 CiteXplore:15637766 CiteXplore:15744590 CiteXplore:16001951 CiteXplore:16041610 CiteXplore:16080557 CiteXplore:16143373 CiteXplore:16149285 CiteXplore:16317298 CiteXplore:16500746 CiteXplore:16555971 CiteXplore:16584929 CiteXplore:16807461 CiteXplore:16807463 CiteXplore:16894289 CiteXplore:16905983 CiteXplore:17296311 CiteXplore:17296587 CiteXplore:17347561 CiteXplore:17429628 CiteXplore:17460420 CiteXplore:17639396 CiteXplore:17941128 CiteXplore:17987263 CiteXplore:18035967 CiteXplore:18050344 CiteXplore:18086345 CiteXplore:18166944 CiteXplore:18348652 CiteXplore:18773046 CiteXplore:18789834 CiteXplore:18819792 CiteXplore:18981552 CiteXplore:19034448 CiteXplore:19177022 CiteXplore:19399788 CiteXplore:19839926 CiteXplore:19879060 DrugBank:95058-81-4 DrugBank:DB00441 Drug_Central:1283 KEGG COMPOUND:95058-81-4 KEGG COMPOUND:C07650 KEGG DRUG:95058-81-4 KEGG DRUG:D02368 KEGG:C07650 KEGG:D02368 LINCS:LSM-5333 PDBeChem:GEO PMID:11034044 PMID:11061612 PMID:11088063 PMID:11122828 PMID:11132538 PMID:11142482 PMID:11221019 PMID:11356111 PMID:11374818 PMID:11489002 PMID:11504793 PMID:11510027 PMID:11585734 PMID:11595724 PMID:11807603 PMID:11859947 PMID:11901308 PMID:12057041 PMID:12057046 PMID:12057157 PMID:12115355 PMID:12142097 PMID:12520460 PMID:12571808 PMID:12722678 PMID:12722691 PMID:12743987 PMID:12761494 PMID:12798170 PMID:12917815 PMID:12954073 PMID:14606642 PMID:14653877 PMID:14720338 PMID:15131028 PMID:15160243 PMID:15221904 PMID:15282439 PMID:15297392 PMID:15542781 PMID:15637766 PMID:15744590 PMID:16001951 PMID:16041610 PMID:16080557 PMID:16143373 PMID:16149285 PMID:16317298 PMID:16500746 PMID:16555971 PMID:16584929 PMID:16807461 PMID:16807463 PMID:16894289 PMID:16905983 PMID:17101674 PMID:17296311 PMID:17296587 PMID:17347561 PMID:17429628 PMID:17460420 PMID:17602464 PMID:17639396 PMID:17887663 PMID:17939651 PMID:17941128 PMID:17987263 PMID:18035967 PMID:18050344 PMID:18086345 PMID:18166944 PMID:18186604 PMID:18257544 PMID:18348652 PMID:18773046 PMID:18789834 PMID:18819792 PMID:18981552 PMID:19034448 PMID:19177022 PMID:19399788 PMID:19839926 PMID:19879060 PMID:22763439 PMID:28594276 PMID:28608357 PMID:28912244 Patent:EP1939198 Patent:EP2108368 Patent:EP2275135 Patent:GB2136425 Patent:US2009124797 Patent:US2010111852 Patent:US4808614 Reaxys:5382060 Wikipedia:Gemcitabine 2'-deoxy-2',2'-difluorocytidine chebi_ontology 2',2'-Difluorodeoxycytidine 2'-Deoxy-2',2'-difluorocytidine 4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one C9H11F2N3O4 InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 gemcitabina gemcitabine gemcitabinum CHEBI:175901 gemcitabine Any compound that supports healthy aging, slows the biological aging process, or extends lifespan. PMID:23372317 PMID:28580190 PMID:30885572 PMID:33144142 PMID:33973253 PMID:34606237 Wikipedia:Geroprotector chebi_ontology anti-aging agent anti-aging agents anti-aging drug anti-aging drugs geroprotective agent geroprotective agents geroprotectors CHEBI:176497 geroprotector A primary ammonium ion obtained by protonation of the amino goup of any alkylamine; major species at pH 7.3. +1 H3NR 17.031 17.02655 [NH3+][*] CHEBI:66885 MetaCyc:Alkylamines PMID:9989229 chebi_ontology alkylamine cation alkylaminium cation alkylaminium(1+) an alkylamine CHEBI:17664 alkylaminium Any B-vitamin that exhibits biological activity against vitamin B9 deficiency. Vitamin B9 refers to the many forms of folic acid and its derivatives, including tetrahydrofolic acid (the active form), methyltetrahydrofolate (the primary form found in blood), methenyltetrahydrofolate, folinic acid amongst others. They are present in abundance in green leafy vegetables, citrus fruits, and animal products. Lack of vitamin B9 leads to anemia, a condition in which the body cannot produce sufficient number of red blood cells. Symptoms of vitamin B9 deficiency include fatigue, muscle weakness, and pale skin. vitamin B9 chebi_ontology folate vitamer folate vitamers vitamin B-9 vitamin B9 vitamer vitamin B9 vitamers vitamins B9 CHEBI:176842 vitamin B9 An organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions. Reference: PMID: 23148581 0 C11H12Cl2N2O5 InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 WIIZWVCIJKGZOK-RKDXNWHRSA-N 323.130 322.01233 C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)C=CC(=C1)[N+]([O-])=O CHEBI:13965 CHEBI:23106 CHEBI:23108 CHEBI:3603 CHEBI:47327 Beilstein:2225532 CAS:56-75-7 Chemspider:5744 DrugBank:DB00446 Drug_Central:589 HMDB:HMDB0014589 KEGG:C00918 KEGG:D00104 LINCS:LSM-5256 MetaCyc:CHLORAMPHENICOL PDBeChem:CLM PMID:11468347 PMID:12217690 PMID:16659995 PMID:16897441 PMID:17217404 PMID:17692887 PMID:17963326 PMID:18559535 PMID:18657290 PMID:18794387 PMID:23142491 PMID:23317719 PMID:23395526 PMID:23494278 PMID:23512826 PMID:23698443 PMID:657786 PMID:6653106 PMID:7040026 Patent:GB795131 Patent:GB796901 Patent:US2483871 Patent:US2483884 Patent:US2483892 Patent:US2839577 Pesticides:chloramphenicol VSDB:1835 Wikipedia:Chloramphenicol 2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide CHLORAMPHENICOL Chloramphenicol chloramphenicol chebi_ontology (-)-chloramphenicol Amphicol Chloramex Chlorocid Chlorocol Chloromycetin D-(-)-2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenylethyl)acetamide D-(-)-threo-1-p-nitrophenyl-2-dichloroacetylamino-1,3-propanediol Econochlor Fenicol Globenicol Halomycetin Oleomycetin Sificetina chloramphenicol chloramphenicolum chlornitromycin cloramfenicol laevomycetinum levomicetina levomycetin CHEBI:17698 chloramphenicol The primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group. 0 CH4O InChI=1S/CH4O/c1-2/h2H,1H3 OKKJLVBELUTLKV-UHFFFAOYSA-N 32.04186 32.02621 CO CHEBI:14588 CHEBI:25227 CHEBI:44080 CHEBI:44553 CHEBI:6816 Beilstein:1098229 CAS:67-56-1 Gmelin:449 HMDB:HMDB0001875 KEGG:C00132 KEGG:D02309 MetaCyc:METOH PDBeChem:MOH PMID:11141607 PMID:11430978 PMID:11489599 PMID:11680737 PMID:11684179 PMID:14012711 PMID:14678513 PMID:14760634 PMID:15172721 PMID:15906011 PMID:16705261 PMID:17451998 PMID:17733096 PMID:19064074 PMID:19850112 PMID:20314698 Reaxys:1098229 UM-BBD_compID:c0132 Wikipedia:Methanol METHANOL Methanol methanol chebi_ontology CH3OH MeOH Methyl alcohol Methylalkohol carbinol spirit of wood wood alcohol wood naphtha wood spirit CHEBI:17790 methanol A compound containing at least one carbon-halogen bond (where X is a halogen atom). 0 RX ** CHEBI:13444 CHEBI:36684 CHEBI:8767 KEGG:C01322 MetaCyc:Organohalogen-Compounds chebi_ontology RX organic halide organic halides organohalogen compounds CHEBI:17792 organohalogen compound An alpha-amino acid that is alanine substituted at position 3 by a hydroxy group. 0 C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) MTCFGRXMJLQNBG-UHFFFAOYSA-N 105.09262 105.04259 NC(CO)C(O)=O CHEBI:15081 CHEBI:26648 CHEBI:9116 Beilstein:1721402 CAS:302-84-1 Gmelin:26429 KEGG:C00716 KNApSAcK:C00001393 Reaxys:1721402 Wikipedia:Serine Serine serine chebi_ontology 2-Amino-3-hydroxypropionic acid 2-amino-3-hydroxypropanoic acid 3-Hydroxyalanine Serin CHEBI:17822 serine A secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group. 0 C3H8O InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 KFZMGEQAYNKOFK-UHFFFAOYSA-N 60.09502 60.05751 CC(C)O CHEBI:14897 CHEBI:26280 CHEBI:43588 CHEBI:8467 Beilstein:635639 CAS:67-63-0 DrugBank:DB04402 Drug_Central:4215 Gmelin:1464 HMDB:HMDB0000863 KEGG:C01845 KEGG:D00137 KNApSAcK:C00048438 MetaCyc:ISO-PROPANOL PDBeChem:IPA PMID:24524727 PMID:24653974 Reaxys:635639 UM-BBD_compID:c0519 Wikipedia:Isopropyl_Alcohol YMDB:YMDB01718 Propan-2-ol propan-2-ol chebi_ontology 1-methylethanol 1-methylethyl alcohol 2-Propanol 2-hydroxypropane IPA ISOPROPYL ALCOHOL Isopropanol Isopropyl alcohol Isopropylalkohol i-Propylalkohol i-propanol isopropyl alcohol sec-propanol CHEBI:17824 propan-2-ol A mononuclear parent hydride consisting of covalently bonded hydrogen and chlorine atoms. 0 ClH HCl InChI=1S/ClH/h1H VEXZGXHMUGYJMC-UHFFFAOYSA-N 36.46064 35.97668 Cl[H] CHEBI:13364 CHEBI:24635 CHEBI:5590 CAS:7647-01-0 Drug_Central:4568 Gmelin:322 HMDB:HMDB0002306 KEGG:C01327 KEGG:D02057 MetaCyc:HCL PMID:15823700 PMID:17492841 PMID:22804993 Reaxys:1098214 Wikipedia:HCl Wikipedia:Hydrochloric_acid Hydrogen chloride chlorane chloridohydrogen hydrogen chloride chebi_ontology Chlorwasserstoff HCl Hydrochloride Hydrogenchlorid Wasserstoffchlorid [HCl] chlorure d'hydrogene cloruro de hidrogeno hydrochloric acid CHEBI:17883 hydrogen chloride A molecular entity that can transfer ("donate") an electron, a pair of electrons, an atom or a group to another molecular entity. CHEBI:14202 CHEBI:4697 KEGG:C01351 Donor chebi_ontology Donator donneur CHEBI:17891 donor An optically active form of tyrosine having L-configuration. 0 C9H11NO3 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 OUYCCCASQSFEME-QMMMGPOBSA-N 181.18858 181.07389 N[C@@H](Cc1ccc(O)cc1)C(O)=O CHEBI:13181 CHEBI:21411 CHEBI:46070 CHEBI:46161 CHEBI:6313 Beilstein:392441 CAS:60-18-4 DrugBank:DB00135 Drug_Central:2786 ECMDB:ECMDB00158 Gmelin:50929 HMDB:HMDB0000158 KEGG:C00082 KEGG:D00022 KNApSAcK:C00001397 MetaCyc:TYR PDBeChem:TYR PMID:15171683 PMID:22360849 PMID:22402312 Reaxys:392441 UM-BBD_compID:c0234 Wikipedia:Tyrosine YMDB:YMDB00364 L-Tyrosine L-tyrosine chebi_ontology (-)-alpha-amino-p-hydroxyhydrocinnamic acid (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid (S)-(-)-Tyrosine (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid (S)-3-(p-Hydroxyphenyl)alanine (S)-Tyrosine (S)-alpha-amino-4-hydroxybenzenepropanoic acid 4-hydroxy-L-phenylalanine L-Tyrosin TYROSINE Tyr Tyrosine Y CHEBI:17895 L-tyrosine A short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group. -1 C4H7O2 InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1 FERIUCNNQQJTOY-UHFFFAOYSA-M 87.09718 87.04515 CCCC([O-])=O CHEBI:13924 CHEBI:22946 Beilstein:3601060 CAS:461-55-2 Gmelin:324289 KEGG:C00246 MetaCyc:BUTYRIC_ACID PMID:17190852 PMID:7496326 Reaxys:3601060 UM-BBD_compID:c0035 butanoate butyrate chebi_ontology 1-butanoate 1-butyrate 1-propanecarboxylate CH3-[CH2]2-COO(-) butanate butanoate butanoic acid, ion(1-) n-butanoate n-butyrate propanecarboxylate propylformate CHEBI:17968 butyrate An aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent. 0 C7H8O InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 WVDDGKGOMKODPV-UHFFFAOYSA-N 108.13782 108.05751 OCc1ccccc1 CHEBI:13888 CHEBI:22742 CHEBI:3053 Beilstein:878307 CAS:100-51-6 Drug_Central:334 Gmelin:26514 HMDB:HMDB0003119 KEGG:C00556 KEGG:C03485 KEGG:D00077 KNApSAcK:C00029811 MetaCyc:BENZYL-ALCOHOL PMID:11766131 PMID:21557223 PMID:22036973 Reaxys:878307 UM-BBD_compID:c0278 Wikipedia:Benzyl_Alcohol Benzyl alcohol benzyl alcohol phenylmethanol chebi_ontology (hydroxymethyl)benzene Aromatic alcohol Benzenemethanol Benzylalkohol Hydroxymethylbenzene Phenylcarbinol Phenylmethanol alcoholum benzylicum alcool benzylique alpha-Hydroxytoluene alpha-toluenol benzenecarbinol benzylic alcohol phenylmethyl alcohol CHEBI:17987 benzyl alcohol A halide anion formed when chlorine picks up an electron to form an an anion. -1 Cl InChI=1S/ClH/h1H/p-1 VEXZGXHMUGYJMC-UHFFFAOYSA-M 35.45270 34.96940 [Cl-] CHEBI:13291 CHEBI:13970 CHEBI:3616 CHEBI:3731 CHEBI:48804 Beilstein:3587171 CAS:16887-00-6 Gmelin:14910 KEGG:C00115 KEGG:C00698 PDBeChem:CL UM-BBD_compID:c0884 Chloride chloride chloride(1-) chebi_ontology CHLORIDE ION Chloride ion Chloride(1-) Chlorine anion Cl(-) Cl- CHEBI:17996 chloride An L-alpha-amino acid; the L-isomer of lysine. 0 C6H14N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-N 146.18764 146.10553 NCCCC[C@H](N)C(O)=O CHEBI:13135 CHEBI:21351 CHEBI:43950 CHEBI:6264 Beilstein:1722531 CAS:56-87-1 DrugBank:DB00123 Drug_Central:1622 ECMDB:ECMDB00182 Gmelin:364182 HMDB:HMDB0000182 KEGG:C00047 KEGG:D02304 KNApSAcK:C00001378 MetaCyc:LYS PMID:10930630 PMID:16901854 PMID:17051348 PMID:17979222 PMID:22019452 PMID:22064742 PMID:22575419 PMID:22735334 PMID:23167968 PMID:23325920 PMID:23722415 PMID:24064214 PMID:24831709 PMID:25108762 PMID:8070089 PMID:8587651 Reaxys:1722531 Wikipedia:Lysine YMDB:YMDB00330 (2S)-2,6-diaminohexanoic acid L-Lysine L-lysine chebi_ontology (S)-2,6-diaminohexanoic acid (S)-alpha,epsilon-diaminocaproic acid (S)-lysine 6-ammonio-L-norleucine K L-2,6-Diaminocaproic acid L-Lysin Lys Lysine acid lysina lysine lysinum CHEBI:18019 L-lysine A member of the class of triazoles that is 1H-1,2,4-triazole substituted by an aminocarbonyl group at position 3. It is the major catabolite and aglycon of ribavirin. 0 C3H4N4O InChI=1S/C3H4N4O/c4-2(8)3-5-1-6-7-3/h1H,(H2,4,8)(H,5,6,7) ZEWJFUNFEABPGL-UHFFFAOYSA-N 112.092 112.03851 NC(=O)C1=NNC=N1 CAS:3641-08-5 Chemspider:58634 HMDB:HMDB0244869 PMID:1368697 PMID:1368721 PMID:17845853 PMID:21202621 PMID:212973 PMID:2737800 PMID:6660848 Reaxys:775120 1H-1,2,4-triazole-3-carboxamide chebi_ontology 3-(aminocarbonyl)-1H-1,2,4-triazole 3-carbamoyl-1H-1,2,4-triazole CHEBI:180482 1,2,4-triazole-3-carboxamide 'Lipids' is a loosely defined term for substances of biological origin that are soluble in nonpolar solvents. They consist of saponifiable lipids, such as glycerides (fats and oils) and phospholipids, as well as nonsaponifiable lipids, principally steroids. CHEBI:14517 CHEBI:25054 CHEBI:6486 KEGG COMPOUND:C01356 KEGG:C01356 Lipid lipid lipids chebi_ontology CHEBI:18059 lipid A nucleoside analogue that is N(4)-hydroxycytidine in which the 5'-hydroxy group is replaced by a (2-methylpropanoyl)oxy group. It is the prodrug of the active antiviral ribonucleoside analog N(4)-hydroxycytidine (EIDD-1931), has activity against a number of RNA viruses including SARS-CoV-2, MERS-CoV, and seasonal and pandemic influenza viruses. It is currently in phase III trials for the treatment of patients with COVID-19. 0 C13H19N3O7 InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1 HTNPEHXGEKVIHG-QCNRFFRDSA-N 329.309 329.12230 CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NC1=O)=NO CAS:2349386-89-4 CAS:2492423-29-5 Chemspider:84400552 KEGG:D11943 PMCID:PMC8461366 PMID:31645453 PMID:31910262 PMID:31945316 PMID:32253226 PMID:32503814 PMID:32714193 PMID:33030468 PMID:33273742 PMID:33290476 PMID:33561864 PMID:33588727 PMID:33649113 PMID:33664631 PMID:33863887 PMID:33902254 PMID:33961695 PMID:33989635 PMID:34056192 PMID:34118236 PMID:34244768 PMID:34271264 PMID:34337170 PMID:34381216 PMID:34425873 PMID:34509661 PMID:34518697 PMID:34571361 Wikipedia:Molnupiravir N-hydroxy-5'-O-(2-methylpropanoyl)-3,4-dihydrocytidine chebi_ontology EIDD 1931 5'-isopropylester EIDD 2801 EIDD-2801 MK-4482 N(4)-hydroxycytidine 5'-isopropylester beta-D-N(4)-hydroxycytidine-5'-isopropyl ester molnupiravir molnupiravirum {(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl}methyl 2-methylpropanoate CHEBI:180653 molnupiravir A nucleoside analogue that is cytidine which carries a hydroxy group at the N(4)-positon. It has broad-spectrum antiviral activity against influenza, SARS-CoV , SARS-CoV-2 and MERS-CoV. 0 C9H13N3O6 InChI=1S/C9H13N3O6/c13-3-4-6(14)7(15)8(18-4)12-2-1-5(11-17)10-9(12)16/h1-2,4,6-8,13-15,17H,3H2,(H,10,11,16)/t4-,6-,7-,8-/m1/s1 XCUAIINAJCDIPM-XVFCMESISA-N 259.218 259.08044 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NC1=O)=NO CAS:3258-02-4 Chemspider:170635 DrugBank:DB15660 PMID:31494195 PMID:31578288 PMID:31645453 PMID:32253226 PMID:33290476 PMID:33327924 PMID:33649113 PMID:33807492 PMID:33989635 PMID:34186107 PMID:34357881 PMID:34381216 PMID:34503974 PMID:34509661 N(4)-hydroxycytidine N-hydroxy-3,4-dihydrocytidine chebi_ontology 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-(hydroxyimino)-3,4-dihydropyrimidin-2(1H)-one 4-N-hydroxycytidine 4-oxime uridine EIDD 1931 EIDD-1931 N-hydroxycytidine NHC beta-D-N(4)-hydroxycytidine CHEBI:180654 N(4)-hydroxycytidine Reference: PMID: 17868033 0 C33H47N5O6 InChI=1S/C33H47N5O6/c1-5-23(39)13-7-6-8-15-25-30(40)35-26(19-22-20-38(44-4)27-16-10-9-14-24(22)27)31(41)36-29(21(2)3)33(43)37-18-12-11-17-28(37)32(42)34-25/h9-10,14,16,20-21,25-26,28-29H,5-8,11-13,15,17-19H2,1-4H3,(H,34,42)(H,35,40)(H,36,41)/t25-,26-,28+,29-/m0/s1 GWLHFNKLJRZBAI-KGKLHAENSA-N 609.768 609.35263 O=C1N2[C@](CCCC2)(C(=O)N[C@@H](CCCCCC(=O)CC)C(=O)N[C@H](C(=O)N[C@H]1C(C)C)CC=3C=4C(N(OC)C3)=CC=CC4)[H] Chemspider:8049363 (3S,6S,9S,12R)-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-3-propan-2-yl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone chebi_ontology CHEBI:180988 Apicidin C 0 HX 1.008 1.00783 [F,Cl,Br,I] CHEBI:13368 CHEBI:37140 CHEBI:5599 hydrogen halide hydrogen halides chebi_ontology HX hydrogen halides CHEBI:18140 hydrogen halide A biomacromolecule consisting of large numbers of monosaccharide residues linked glycosidically. This term is commonly used only for those containing more than ten monosaccharide residues. CHEBI:14864 CHEBI:26205 CHEBI:8322 KEGG:C00420 Polysaccharide polysaccharides chebi_ontology Glycan Glycane Glykan Glykane glycans polisacarido polisacaridos CHEBI:18154 polysaccharide An alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. 0 C9H11NO3 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) OUYCCCASQSFEME-UHFFFAOYSA-N 181.18858 181.07389 NC(Cc1ccc(O)cc1)C(O)=O CHEBI:15277 CHEBI:27176 CHEBI:9800 Beilstein:515881 CAS:55520-40-6 CAS:556-03-6 Gmelin:27744 KEGG:C01536 KNApSAcK:C00001397 PMID:17190852 Reaxys:515881 Tyrosine tyrosine chebi_ontology 2-Amino-3-(p-hydroxyphenyl)propionic acid 2-amino-3-(4-hydroxyphenyl)propanoic acid 3-(p-Hydroxyphenyl)alanine Tyr Tyrosin Y tirosina CHEBI:18186 tyrosine An alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2. 0 C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) WHUUTDBJXJRKMK-UHFFFAOYSA-N 147.12930 147.05316 NC(CCC(O)=O)C(O)=O CHEBI:24314 CHEBI:5431 Beilstein:1723799 CAS:617-65-2 Gmelin:101971 KEGG:C00302 KEGG:D04341 KNApSAcK:C00001358 KNApSAcK:C00019577 PMID:15739367 PMID:17190852 PMID:24616376 PMID:24984001 Reaxys:1723799 Wikipedia:Glutamic_acid 2-aminopentanedioic acid Glutamic acid glutamic acid chebi_ontology 2-Aminoglutaric acid DL-Glutamic acid DL-Glutaminic acid E Glu Glutamate Glutaminic acid Glutaminsaeure CHEBI:18237 glutamic acid Any nucleoside where the sugar component is D-ribose. 0 C5H9O4R 133.123 133.05008 OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O CHEBI:13014 CHEBI:13015 CHEBI:13685 CHEBI:21085 CHEBI:26560 CHEBI:4240 CHEBI:8844 KEGG:C00911 Ribonucleoside chebi_ontology a ribonucleoside ribonucleosides CHEBI:18254 ribonucleoside 0 C5H9O3R 117.123 117.05517 OC[C@H]1O[C@@H]([*])C[C@@H]1O CHEBI:1083 CHEBI:11394 CHEBI:11567 CHEBI:11568 CHEBI:19259 CHEBI:19560 CHEBI:4421 KEGG COMPOUND:C02269 KEGG COMPOUND:C03216 KEGG:C02269 KEGG:C03216 chebi_ontology 2'-Deoxynucleoside 2'-deoxynucleoside 2'-deoxyribonucleosides 2-Deoxy-D-ribosyl-base Deoxynucleoside a 2'-deoxyribonucleoside CHEBI:18274 2'-deoxyribonucleoside That part of DNA or RNA that may be involved in pairing. CHEBI:13873 CHEBI:25598 CHEBI:2995 KEGG:C00701 Wikipedia:Nucleobase chebi_ontology Base nucleobases CHEBI:18282 nucleobase An acyclic branched or unbranched hydrocarbon having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. 0 CH3R 15.035 15.02348 C[*] CHEBI:13435 CHEBI:22317 CHEBI:2576 KEGG:C01371 Alkane alkane alkanes chebi_ontology Alkan RH alcane alcanes alcano alcanos an alkane CHEBI:18310 alkane A phosphate ion that is the conjugate base of hydrogenphosphate. -3 O4P InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3 NBIIXXVUZAFLBC-UHFFFAOYSA-K 94.97136 94.95507 [O-]P([O-])([O-])=O CHEBI:14791 CHEBI:45024 CHEBI:7793 Beilstein:3903772 CAS:14265-44-2 Gmelin:1997 KEGG:C00009 PDBeChem:PO4 Reaxys:3903772 phosphate tetraoxidophosphate(3-) tetraoxophosphate(3-) tetraoxophosphate(V) chebi_ontology Orthophosphate PHOSPHATE ION PO4(3-) Phosphate [PO4](3-) CHEBI:18367 phosphate(3-) A compound having the structure RC#N; thus a C-substituted derivative of hydrocyanic acid, HC#N. In systematic nomenclature, the suffix nitrile denotes the triply bound #N atom, not the carbon atom attached to it. 0 CNR 26.01740 26.00307 [*]C#N CHEBI:13212 CHEBI:13426 CHEBI:13660 CHEBI:25547 CHEBI:7584 KEGG:C00726 Nitrile nitrile nitriles chebi_ontology Nitril R-CN a nitrile nitrilos CHEBI:18379 nitrile A one-carbon compound consisting of a methine group triple bonded to a nitrogen atom 0 CHN InChI=1S/CHN/c1-2/h1H LELOWRISYMNNSU-UHFFFAOYSA-N 27.02530 27.01090 C#N CHEBI:13362 CHEBI:5786 CAS:74-90-8 HMDB:HMDB0060292 KEGG:C01326 KNApSAcK:C00007569 MetaCyc:HCN PMID:19849830 PMID:26700190 PMID:26778429 PMID:26823582 PMID:26940198 PMID:27123778 Reaxys:1718793 Wikipedia:Hydrogen_cyanide Hydrogen cyanide hydridonitridocarbon hydrogen cyanide hydrogen(nitridocarbonate) methanenitrile chebi_ontology Blausaeure Cyanwasserstoff HCN [CHN] formonitrile hydrocyanic acid CHEBI:18407 hydrogen cyanide A lactone having a six-membered lactone ring. delta-lactone chebi_ontology 1,5-lactone 1,5-lactones delta-lactona delta-lactonas delta-lactones CHEBI:18946 delta-lactone A member of the class of benzimidazoles that is 1H-benzimidazole substituted by (1S)-1-cyclohexylethyl, 6-bromo-1,3-benzodioxol-5-yl, and 4-(cyanoanilino)acyl groups at positions 1, 2 and 5, respectively. It is an allosteric modulator of protease-activated receptor 2 (IC50 = 23 nM) and exhibits anti-osteoarthritis properties. Reference: PMID: 28445455 0 C30H27BrN4O3 InChI=1S/C30H27BrN4O3/c1-18(20-5-3-2-4-6-20)35-26-12-9-21(30(36)33-22-10-7-19(16-32)8-11-22)13-25(26)34-29(35)23-14-27-28(15-24(23)31)38-17-37-27/h7-15,18,20H,2-6,17H2,1H3,(H,33,36)/t18-/m0/s1 FJAOGFGHTPYADT-SFHVURJKSA-N 571.475 570.12665 C[C@@H](C1CCCCC1)N1C2=CC=C(C=C2N=C1C1=CC2=C(OCO2)C=C1Br)C(=O)NC1=CC=C(C=C1)C#N CAS:2100284-59-9 Chemspider:59053349 PDBeChem:8UN PMID:28445455 PMID:29457894 PMID:29798827 PMID:31841119 PMID:33242065 PMID:34307771 PMID:34590836 2-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-cyanophenyl)-1-[(1S)-1-cyclohexylethyl]-1H-benzimidazole-5-carboxamide chebi_ontology AZ 3451 AZ-3451 CHEBI:189647 AZ3451 A member of the class of tetralins that is tetralin that is substituted by 3-(4-cyclohexylpiperazin-1-yl)propyl and methoxy groups at positions 1 and 5, respectively. It is a sigma 2 (sigma2) receptor agonist (Ki = 0.68 nM) and exhibits antineoplastic and anti SARS-CoV-2 activities. Reference: PMID: 16891467 0 C24H38N2O InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3 PHRCDWVPTULQMT-UHFFFAOYSA-N 370.581 370.29841 COC1=CC=CC2=C1CCCC2CCCN1CCN(CC1)C1CCCCC1 CAS:172906-90-0 Chemspider:8649746 PMID:15322732 PMID:16687172 PMID:16891467 PMID:18178434 PMID:19200007 PMID:19842660 PMID:20021355 PMID:20077462 PMID:21229979 PMID:21684636 PMID:21744858 PMID:22890883 PMID:23399765 PMID:24697311 PMID:25637276 PMID:28086830 PMID:28764962 PMID:29438891 PMID:31994091 PMID:33052254 PMID:33364961 PMID:34783163 Wikipedia:PB-28 1-cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine chebi_ontology 1-(3-(5-methoxytetralin-1-yl)propyl)-4-cyclohexylpiperazine 1-cyclohexyl-4-[3-(1,2,3,4-tetrahydro-5-methoxy-1-naphthalenyl)propyl]piperazine 1-cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-n-propyl]piperazine PB 28 PB-28 CHEBI:189648 PB28 Reference: PMID: 18720984 0 C25H20BrN5O3 InChI=1S/C25H20BrN5O3/c1-15(17-10-7-11-18(26)14-17)28-31-25(34)22(27-23(32)16-8-3-2-4-9-16)21-19-12-5-6-13-20(19)24(33)30-29-21/h2-14,22H,1H3,(H,27,32)(H,30,33)(H,31,34)/b28-15+ UCUHFWIFSHROPY-RWPZCVJISA-N 518.371 517.07495 C\C(=N/NC(=O)C(NC(=O)C1=CC=CC=C1)C1=NNC(=O)C2=CC=CC=C12)C1=CC=CC(Br)=C1 ChemIDplus:9589606 N-[2-{(2E)-2-[1-(3-bromophenyl)ethylidene]hydrazinyl}-2-oxo-1-(4-oxo-3,4-dihydrophthalazin-1-yl)ethyl]benzamide chebi_ontology AC 55541 AC55541 CHEBI:189649 AC-55541 Reference: PMID: 26651998 +1 C60H65O34 InChI=1S/C60H64O34/c61-19-35-44(71)48(75)52(79)57(91-35)86-28-9-3-24(4-10-28)6-12-41(68)84-21-37-46(73)50(77)54(81)59(93-37)89-33-14-25(13-32(43(33)70)88-58-53(80)49(76)45(72)36(92-58)20-83-40(67)11-5-23-1-7-26(62)8-2-23)56-34(17-29-30(64)15-27(63)16-31(29)87-56)90-60-55(82)51(78)47(74)38(94-60)22-85-42(69)18-39(65)66/h1-17,35-38,44-55,57-61,71-82H,18-22H2,(H4-,62,63,64,65,66,67,70)/p+1/b12-6+/t35-,36-,37-,38-,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55?,57-,58-,59-,60-/m1/s1 LPANCZMXTVCHJO-YHXPGJEVSA-O 1330.145 1329.33518 O1[C@@]([C@@](O[H])([C@](O[H])([C@@](O[H])([C@@]1(OC=2C(O[H])=C(O[C@@]3(O[C@@]([C@@](O[H])([C@](O[H])([C@]3(O[H])[H])[H])[H])(C(OC(=O)/C(=C(/C4=C(C(=C(O[H])C(=C4[H])[H])[H])[H])\[H])/[H])([H])[H])[H])[H])C(=C(C5=[O+]C=6C(C(=C5O[C@@]7(O[C@@]([C@@](O[H])([C@](O[H])([C@]7(O[H])[H])[H])[H])(C(OC(=O)C(C(O[H])=O)([H])[H])([H])[H])[H])[H])[H])=C(O[H])C(=C(O[H])C6[H])[H])C2[H])[H])[H])[H])[H])[H])(C(OC(=O)/C(=C(/C8=C(C(=C(O[C@@]9(O[C@@]([C@@](O[H])([C@](O[H])([C@]9(O[H])[H])[H])[H])(C(O[H])([H])[H])[H])[H])C(=C8[H])[H])[H])[H])\[H])/[H])([H])[H])[H] ChemIDplus:11981715 chebi_ontology CHEBI:189650 Ternatin 4 (DA3) Reference: PMID: 29764999 0 C42H45ClN8O7S InChI=1S/C42H45ClN8O7S/c1-23-24(2)59-42-35(23)37(26-13-15-27(43)16-14-26)46-29(38-49-48-25(3)50(38)42)21-33(53)44-19-8-6-4-5-7-9-20-45-34(54)22-58-31-12-10-11-28-36(31)41(57)51(40(28)56)30-17-18-32(52)47-39(30)55/h10-16,29-30H,4-9,17-22H2,1-3H3,(H,44,53)(H,45,54)(H,47,52,55)/t29-,30?/m0/s1 JGQPZPLJOBHHBK-UFXYQILXSA-N 841.380 840.28204 ClC1=C(C(=C(C2=N[C@](C=3N(C=4SC(=C(C42)C([H])([H])[H])C([H])([H])[H])C(=NN3)C([H])([H])[H])(C(C(=O)N(C(C(C(C(C(C(C(C(N(C(=O)C(OC=5C=6C(=O)N(C7(C(C(C(=O)N(C7=O)[H])([H])[H])([H])[H])[H])C(=O)C6C(=C(C5[H])[H])[H])([H])[H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])([H])[H])[H])C(=C1[H])[H])[H])[H] ChemIDplus:121427831 chebi_ontology CHEBI:189651 dBET6 Reference: PMID: 26035625 0 C49H60ClN9O8S2 InChI=1S/C49H60ClN9O8S2/c1-28-30(3)69-48-41(28)42(33-12-14-35(50)15-13-33)54-37(45-57-56-31(4)59(45)48)23-39(61)51-16-17-65-18-19-66-20-21-67-26-40(62)55-44(49(5,6)7)47(64)58-25-36(60)22-38(58)46(63)52-24-32-8-10-34(11-9-32)43-29(2)53-27-68-43/h8-15,27,36-38,44,60H,16-26H2,1-7H3,(H,51,61)(H,52,63)(H,55,62)/t36-,37+,38+,44-/m1/s1 PTAMRJLIOCHJMQ-PYNGZGNASA-N 1002.640 1001.36948 ClC1=C(C(=C(C2=N[C@](C=3N(C=4SC(=C(C42)C([H])([H])[H])C([H])([H])[H])C(=NN3)C([H])([H])[H])(C(C(=O)N(C(C(OC(C(OC(C(OC(C(=O)N([C@@](C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C(=O)N5[C@@](C([C@@](O[H])(C5([H])[H])[H])([H])[H])(C(=O)N(C(C6=C(C(=C(C(=C6[H])[H])C=7SC(=NC7C([H])([H])[H])[H])[H])[H])([H])[H])[H])[H])[H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])([H])[H])[H])C(=C1[H])[H])[H])[H] ChemIDplus:122201421 chebi_ontology CHEBI:189652 MZ1 An organic heterotricyclic compound that is 4H-[1,2]oxazolo[5,4-d][2]benzazepine substituted by methyl, 2-amino-2-oxoethyl, and 4-chlorophenyl groups at positions 1, 4S and 6, respectively. It is a small molecule inhibitor of bromodomain and extra-terminal (BET) proteins and exhibits antineoplastic activity. Reference: PMID: 26815195 0 C20H16ClN3O2 InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)/t16-/m0/s1 GCWIQUVXWZWCLE-INIZCTEOSA-N 365.820 365.09310 CC1=NOC2=C1C1=C(C=CC=C1)C(=NC2CC(N)=O)C1=CC=C(Cl)C=C1 CAS:1380087-89-7 Chemspider:32738784 PMID:26815195 PMID:27890933 PMID:30529073 PMID:31729905 PMID:32245330 PMID:32927276 PMID:33509905 PMID:33574760 PMID:33925695 PMID:35114569 Wikipedia:CPI-0610 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide chebi_ontology 2-((4S)-6-(4-chlorophenyl)-1-methyl-4H-isoxazolo[5,4-d][2]benzazepin-4-yl)acetamide CPI 0610 CPI-0610 CPI-0610 anhydrous CPI-232 CPI0610 pelabresib pelabresibum CHEBI:189653 pelabresib Reference: PMID: 21507972 0 C22H14ClNO4S2 InChI=1S/C22H14ClNO4S2/c23-17-8-6-14(10-16(17)21(26)27)18-9-7-15(28-18)11-19-20(25)24(22(29)30-19)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,26,27)/b19-11+ WOBPZFKXPCYOLU-YBFXNURJSA-N 455.930 455.00528 ClC1=C(C(=C(C=2OC(\C(=C/3\SC(=S)N(C(C4=C(C(=C(C(=C4[H])[H])[H])[H])[H])([H])[H])C3=O)\[H])=C(C2[H])[H])C(=C1[H])[H])[H])C(O[H])=O chebi_ontology CHEBI:189654 4E2RCat Reference: PMID: 30550790 0 C53H75BrN8O8 InChI=1S/C53H75BrN8O8/c1-31(2)24-40-50(66)59(10)35(9)53(69)70-46(18-15-23-55)49(65)58-42(26-33(5)6)52(68)60(11)44(27-34(7)8)47(63)57-41(25-32(3)4)51(67)61(12)45(48(64)56-40)28-37-30-62(43-17-14-13-16-39(37)43)29-36-19-21-38(54)22-20-36/h13-14,16-17,19-22,30-35,40-42,44-46H,15,18,24-29H2,1-12H3,(H,56,64)(H,57,63)(H,58,65) YYGUUQZMWURKTR-UHFFFAOYSA-N 1032.135 1030.48912 BrC1=C(C(=C(C(N2C(=C(C(C3(N(C(=O)C(N(C(=O)C(N(C(=O)C(N(C(=O)C(OC(=O)C(N(C(=O)C(N(C3=O)[H])(C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])[H])[H])C([H])([H])[H])(C([H])([H])[H])[H])(C(C(C#N)([H])[H])([H])[H])[H])[H])(C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])[H])[H])C([H])([H])[H])(C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])[H])[H])[H])(C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])[H])[H])C([H])([H])[H])[H])([H])[H])C=4C2=C(C(=C(C4[H])[H])[H])[H])[H])([H])[H])C(=C1[H])[H])[H])[H] ChemIDplus:146047984 chebi_ontology CHEBI:189655 PS3061 Reference: PMID: 29116477 0 C18H12Cl2N4O4S InChI=1S/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26) KFRKRECSIYXARE-UHFFFAOYSA-N 451.280 449.99563 OC(=O)C(CC1=CC=CC=C1[N+]([O-])=O)=NNC1=NC(=CS1)C1=CC=C(Cl)C(Cl)=C1 CAS:315706-13-9 PMID:25049413 Wikipedia:4EGI-1 chebi_ontology CHEBI:189658 4EGI-1 A triazolopyridine that is 3H-[1,2,3]triazolo[4,5-b]pyridine substituted by a 4-{(3-chloropyridin-2-yl)[(3R)-piperidin-3-yl]carbamoyl}phenyl group at position 3. It is a potent inhibitor of PCSK9. Reference: PMID: 28323820 0 C22H20ClN7O InChI=1S/C22H20ClN7O/c23-18-5-2-12-25-20(18)29(17-4-1-11-24-14-17)22(31)15-7-9-16(10-8-15)30-21-19(27-28-30)6-3-13-26-21/h2-3,5-10,12-13,17,24H,1,4,11,14H2/t17-/m1/s1 FDTXHWQFIXYHCL-QGZVFWFLSA-N 433.900 433.14179 ClC1=CC=CN=C1N([C@@H]1CCCNC1)C(=O)C1=CC=C(C=C1)N1N=NC2=CC=CN=C12 CAS:1632250-49-7 Chemspider:74849329 PDBeChem:MVM PMID:28323820 PMID:29878763 PMID:31160784 PMID:31867167 PMID:33009412 PMID:33801308 PMID:34359627 Patent:US9227956 N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)benzamide PF-06446846 chebi_ontology PF 06446846 PF-846 PF06446846 CHEBI:189659 PF-06446846 Reference: PMID: 29722158 0 C91H138N12O24 InChI=1S/C91H138N12O24/c1-60-18-12-11-13-19-61(2)76(112-8)55-70-24-21-66(7)91(111,127-70)85(108)88(109)102-29-16-14-20-72(102)89(110)125-77(56-73(104)62(3)51-65(6)83(107)84(114-10)82(106)64(5)50-60)63(4)52-67-22-25-75(78(53-67)113-9)124-49-48-123-58-69-57-101(100-98-69)31-33-116-35-37-118-39-41-120-43-45-122-47-46-121-44-42-119-40-38-117-36-34-115-32-27-79(105)94-28-15-17-30-103-87-80(86(92)95-59-96-87)81(99-103)68-23-26-74-71(54-68)97-90(93)126-74/h11-13,18-19,23,26,51,54,57,59-60,62-64,66-67,70,72,75-78,83-84,107,111H,14-17,20-22,24-25,27-50,52-53,55-56,58H2,1-10H3,(H2,93,97)(H,94,105)(H2,92,95,96)/b13-11-,18-12-,61-19-,65-51-/t60-,62-,63-,64-,66-,67-,70+,72-,75?,76-,77+,78-,83+,84+,91-/m1/s1 QDOGZMBPRITPMZ-PKZGRWOKSA-N 1784.165 1782.99469 O([C@@]1([C@](OC([H])([H])[H])(C([C@](C(C1([H])[H])([H])[H])(C([C@]([C@]2(OC(=O)[C@@]3(N(C(C(C(C3([H])[H])([H])[H])([H])[H])([H])[H])C(=O)C(=O)[C@@]4(O[C@@](C(C([C@]4(C([H])([H])[H])[H])([H])[H])([H])[H])(C([C@@](OC([H])([H])[H])(C(C([H])([H])[H])=C(C(=C(C(=C([C@](C([C@](C(=O)[C@](OC([H])([H])[H])([C@@](O[H])(C(=C([C@](C(=O)C2([H])[H])(C([H])([H])[H])[H])[H])C([H])([H])[H])[H])[H])(C([H])([H])[H])[H])([H])[H])(C([H])([H])[H])[H])[H])[H])[H])[H])[H])[H])([H])[H])[H])O[H])[H])[H])(C([H])([H])[H])[H])([H])[H])[H])([H])[H])[H])[H])C(C(OC(C=5N=NN(C5[H])C(C(OC(C(OC(C(OC(C(OC(C(OC(C(OC(C(OC(C(OC(C(C(=O)N(C(C(C(C(N6N=C(C=7C6=NC(=NC7N([H])[H])[H])C8=C(C=9N=C(OC9C(=C8[H])[H])N([H])[H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H] ChemIDplus:137076847 chebi_ontology CHEBI:189661 RapaLink-1 A benzofuropyrimidine that is 3,4-dihydro[1]benzofuro[3,2-d]pyrimidine substituted by (2S)-pyrrolidin-2-yl, oxo and chloro groups at positions 2, 4, and 8, respectively. It is a potent ATP competitive inhibitor of Cdc7 kinase (IC50 = 3.4 nM) and exhibits anticancer properties. Reference: PMID: 22560567 0 C14H12ClN3O2 InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1 JJWLXRKVUJDJKG-VIFPVBQESA-N 289.720 289.06180 [H][C@]1(CCCN1)C1=NC2=C(OC3=C2C=C(Cl)C=C3)C(=O)N1 CAS:1169558-38-6 Chemspider:28508270 DrugBank:DB12357 PDBeChem:0SX PMID:22560567 PMID:23064647 PMID:25412417 PMID:26589264 PMID:28560864 PMID:29713760 PMID:30802412 PMID:32355159 PMID:32521228 PMID:34307771 Wikipedia:XL-413 8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one chebi_ontology BMS 863233 BMS-863233 BMS863233 XL 413 XL-413 CHEBI:189662 XL413 An organic heterotricyclic compound in which pyrmidine is ortho-fused to a bicyclic benzofuran ring. chebi_ontology benzofuropyrimidines CHEBI:189664 benzofuropyrimidine An EC 3.4.21.* (serine endopeptidase) inhibitor that interferes with the action of kexin (EC 3.4.21.61). chebi_ontology EC 3.4.21.61 (kexin) inhibitors EC 3.4.21.61 inhibitor EC 3.4.21.61 inhibitors Kex 2p proteinase inhibitor Kex 2p proteinase inhibitors Kex2 endopeptidase inhibitor Kex2 endopeptidase inhibitors Kex2 endoprotease inhibitor Kex2 endoprotease inhibitors Kex2 endoproteinase inhibitor Kex2 endoproteinase inhibitors Kex2 protease inhibitor Kex2 protease inhibitors Kex2 proteinase inhibitor Kex2 proteinase inhibitors Kex2-like endoproteinase inhibitor Kex2-like endoproteinase inhibitors Kex2-like precursor protein processing endoprotease inhibitor Kex2-like precursor protein processing endoprotease inhibitors andrenorphin-Gly-generating enzyme inhibitor andrenorphin-Gly-generating enzyme inhibitors endoproteinase Kex2p inhibitor endoproteinase Kex2p inhibitors gene KEX2 dibasic proteinase inhibitor gene KEX2 dibasic proteinase inhibitors kexin inhibitor kexin inhibitors paired-basic endopeptidase inhibitor paired-basic endopeptidase inhibitors prohormone-processing KEX2 proteinase inhibitor prohormone-processing KEX2 proteinase inhibitors prohormone-processing endoprotease inhibitor prohormone-processing endoprotease inhibitors prohormone-processing proteinase inhibitor prohormone-processing proteinase inhibitors proprotein convertase inhibitor proprotein convertase inhibitors protease KEX2 inhibitor protease KEX2 inhibitors proteinase Kex2p inhibitor proteinase Kex2p inhibitors proteinase yscF inhibitor proteinase yscF inhibitors yeast KEX2 protease inhibitor yeast KEX2 protease inhibitors CHEBI:189665 EC 3.4.21.61 (kexin) inhibitor a group of substances that bind to a receptor to change that receptor's response to stimulus. chebi_ontology CHEBI:189675 PAR2 negative allosteric modulator An antagonist at the protease-activated receptor-2. PMID:10657317 Wikipedia:Protease-activated_receptor_2 chebi_ontology G-protein coupled receptor 11 antagonist G-protein coupled receptor 11 antagonists GPR11 antagonist GPR11 antagonists PAR-2 antagonist PAR-2 antagonists PAR2 antagonist PAR2 antagonists coagulation factor II (thrombin) receptor-like 1 antagonist coagulation factor II (thrombin) receptor-like 1 antagonists protease-activated receptor 2 antagonist protease-activated receptor 2 antagonists protease-activated receptor-2 antagonists CHEBI:189676 protease-activated receptor-2 antagonist a group of substances that bind to a receptor to change that receptor's response to stimulus chebi_ontology CHEBI:189678 modulator Protein degraders tackle tough drug targets by hijacking a cell's natural system for disposing of spent or misfolded proteins PMID:33575085 chebi_ontology CHEBI:189679 BRD proteins degrader A binding protein is any protein that acts as an agent to bind two or more molecules together. chebi_ontology CHEBI:189680 protein binder a protein complex that is active in mitochondria and functions as a riboprotein for translating mitochondrial mRNAs encoded in mtDNA Wikipedia:1056127308 chebi_ontology CHEBI:189681 mitochondrial ribosomes The target that the mRNA translation initiates chebi_ontology CHEBI:189682 Translation Initiation Targets Any receptor modulator acting on sigma receptors. Wikipedia:Sigma_receptor chebi_ontology sigma receptor modulators sigma-receptor modulator sigma-receptor modulators CHEBI:189683 sigma receptor modulator A sigma receptor modulator that activates the sigma-2 receptor. Wikipedia:Sigma-2_receptor chebi_ontology sigma 2 receptor agonist sigma 2 receptor agonists sigma-2 receptor agonists sigma2 receptor agonist sigma2 receptor agonists sigma2R agonist sigma2R agonists CHEBI:189684 sigma-2 receptor agonist A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Met-enkephalin. Major species at pH 7.3. 0 C27H35N5O7S InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1 YFGBQHOOROIVKG-FKBYEOEOSA-N 573.670 573.22572 CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])CC1=CC=C(O)C=C1)C([O-])=O N-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]glycylglycyl-N-[(1S)-1-carboxylato-3-(methylsulfanyl)propyl]-L-phenylalaninamide chebi_ontology L-Tyr-Gly-Gly-L-Phe-L-Met zwitterion L-tyrosylglycylglycyl-L-phenylalanyl-L-methionine zwitterion M-ENK zwitterion MENK zwitterion Met-enkephalin Tyr-Gly-Gly-Phe-Met zwitterion [Met(5)]-enkephalin zwitterion [Met(5)]enkephalin zwitterion metenkefalin zwitterion CHEBI:189868 Met-enkephalin zwitterion chebi_ontology 11alpha-hydroxy steroids CHEBI:19129 11alpha-hydroxy steroid chebi_ontology pyrimidine 2'-deoxyribonucleosides CHEBI:19255 pyrimidine 2'-deoxyribonucleoside Any 3-oxo steroid that contains a double bond between positions 1 and 2. 0 C19H27OR 271.418 271.20619 C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(C=CC(C4)=O)C CHEBI:13603 CHEBI:1625 KEGG:C02941 MetaCyc:3-Oxo-Delta-1-Steroids 3-oxo-Delta(1) steroid chebi_ontology 3-keto-Delta(1) steroid 3-keto-Delta(1) steroids 3-oxo Delta(1)-steroid 3-oxo Delta(1)-steroids 3-oxo-Delta(1) steroids 3-oxo-Delta(1)-steroids 3-oxo-Delta1-steroid 3-oxo-Delta1-steroids a 3-oxo-Delta(1)-steroid CHEBI:20156 3-oxo-Delta(1) steroid Any aminopurine having the amino substituent at the 2-position. 2-aminopurines chebi_ontology CHEBI:20702 2-aminopurines A mitochondrial respiratory-chain inhibitor that interferes with the action of ATP synthase. chebi_ontology CHEBI:20854 ATP synthase inhibitor A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a carbon atom, thus creating a C-C bond. chebi_ontology C-glycoside C-glycosides C-glycosyl compounds CHEBI:20857 C-glycosyl compound Any N-acylamino acid having L-configuration. chebi_ontology CHEBI:21644 N-acyl-L-amino acid A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a nitrogen atom, thus creating a C-N bond. glycosylamine chebi_ontology N-glycoside N-glycosides N-glycosyl compounds glycosylamines CHEBI:21731 N-glycosyl compound An organosulfur compound having the structure R2S=O or R2C=S=O (R =/= H). CHEBI:35813 sulfoxide chebi_ontology S-oxides sulfoxides CHEBI:22063 sulfoxide A thiol that is the tautomer of mercaptopurine. 0 C5H4N4S InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) GLVAUDGFNGKCSF-UHFFFAOYSA-N 152.17822 152.01567 Sc1ncnc2nc[nH]c12 CAS:50-44-2 DrugBank:DB01033 KEGG:C01756 KEGG:C02380 PDBeChem:PM6 PMID:24211998 PMID:24651962 PMID:24670805 PMID:24774509 Reaxys:608595 7H-purine-6-thiol chebi_ontology 1,7-Dihydro-6H-purine-6-thione 3H-Purine-6-thiol 6-MP 6-Thiohypoxanthine CHEBI:2208 purine-6-thiol A substance used to destroy pests of the subclass Acari (mites and ticks). Wikipedia:Acaricide chebi_ontology Akarizid Akarizide acaricides miticide CHEBI:22153 acaricide Compounds with the general formula RNHC(=O)CH3. chebi_ontology CHEBI:22160 acetamides An organic group formed by removing one or more hydroxy groups from an oxoacid that has the general structure RkE(=O)l(OH)m (l =/= 0). Although the term is almost always applied to organic compounds, with carboxylic acid as the oxoacid, acyl groups can in principle be derived from other types of acids such as sulfonic acids or phosphonic acids. acyl group alkanoyl chebi_ontology acyl groups alkanoyl group groupe acyle CHEBI:22221 acyl group Any of basic nitrogen compounds (mostly heterocyclic) occurring mostly in the plant kingdom (but not excluding those of animal origin). Amino acids, peptides, proteins, nucleotides, nucleic acids, amino sugars and antibiotics are not normally regarded as alkaloids. By extension, certain neutral compounds biogenetically related to basic alkaloids are included. Any of the naturally occurring, basic nitrogen compounds (mostly heterocyclic) occurring mostly in the plant kingdom, but also found in bacteria, fungi, and animals. By extension, certain neutral compounds biogenetically related to basic alkaloids are also classed as alkaloids. Amino acids, peptides, proteins, nucleotides, nucleic acids, amino sugars and antibiotics are not normally regarded as alkaloids. Compounds in which the nitrogen is exocyclic (dopamine, mescaline, serotonin, etc.) are usually classed as amines rather than alkaloids. Wikipedia:Alkaloid Alkaloid alkaloids chebi_ontology Alkaloide alcaloide alcaloides CHEBI:22315 alkaloid A univalent group -CnH2n+1 derived from an alkane by removal of a hydrogen atom from any carbon atom. alkyl group alkyl groups chebi_ontology groupe alkyle grupo alquilo grupos alquilo CHEBI:22323 alkyl group Highly reactive chemical that introduces alkyl radicals into biologically active molecules and thereby prevents their proper functioning. It could be used as an antineoplastic agent, but it might be very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. It could also be used as a component of poison gases. chebi_ontology CHEBI:22333 alkylating agent An alcohol containing an amino functional group in addition to the alcohol-defining hydroxy group. chebi_ontology amino alcohols aminoalcohol aminoalcohols CHEBI:22478 amino alcohol amino cyclitol glycoside amino cyclitol glycosides CHEBI:22479 amino cyclitol glycoside Any aldehyde which contains an amino group. PMID:17105264 chebi_ontology CHEBI:22492 amino aldehyde An amino alcohol having two hydroxy functional groups. chebi_ontology amino diol amino diols aminodiols CHEBI:22501 aminodiol chebi_ontology aminoglycoside antibiotics CHEBI:22507 aminoglycoside antibiotic Any purine having at least one amino substituent. chebi_ontology aminopurines CHEBI:22527 aminopurine Any aromatic amine that is benzene carrying at least one amino substituent and its substituted derivatives. chebi_ontology CHEBI:22562 anilines A monoatomic or polyatomic species having one or more elementary charges of the electron. Anion anion chebi_ontology Anionen aniones anions CHEBI:22563 anion A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. chebi_ontology antioxidants antioxydant antoxidant CHEBI:22586 antioxidant A substance that destroys or inhibits replication of viruses. chebi_ontology anti-viral agent anti-viral agents antiviral antiviral agents antivirals CHEBI:22587 antiviral agent A monocarboxylic acid amide in which the amide linkage is bonded directly to an arene ring system. chebi_ontology arenecarboxamides CHEBI:22645 arenecarboxamide An alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group. 0 C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) DCXYFEDJOCDNAF-UHFFFAOYSA-N 132.11800 132.05349 NC(CC(N)=O)C(O)=O Beilstein:1723525 CAS:3130-87-8 Gmelin:279043 KEGG:C16438 PMID:22264337 PMID:22770225 Reaxys:1723525 Wikipedia:Asparagine asparagine chebi_ontology 2,4-diamino-4-oxobutanoic acid 2-amino-3-carbamoylpropanoic acid ASN Asn Asparagin DL-Asparagine Hasp N asparagina CHEBI:22653 asparagine An L-alpha-amino acid which is L-aspartic acid or any of the essential amino acids biosynthesised from it (asparagine, lysine, methionine, threonine and isoleucine). A closed class. PMID:4386082 PMID:4394351 PMID:4721772 PMID:5016260 PMID:5074276 chebi_ontology aspartate family amino acids aspartic acid family amino acid aspartic acid family amino acids oxaloacetate family amino acid oxaloacetate family amino acids oxaloacetate/aspartate family amino acid oxaloacetate/aspartate family amino acids CHEBI:22658 aspartate family amino acid An alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent 0 C4H7NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) CKLJMWTZIZZHCS-UHFFFAOYSA-N 133.10272 133.03751 NC(CC(O)=O)C(O)=O Beilstein:774618 CAS:617-45-8 Gmelin:185140 KEGG:C16433 PMID:22264337 Reaxys:774618 Wikipedia:Aspartic_acid Aspartic acid aspartic acid chebi_ontology (+-)-Aspartic acid (R,S)-Aspartic acid 2-aminobutanedioic acid Asp D DL-Aminosuccinic acid DL-Asparagic acid CHEBI:22660 aspartic acid The most used of the bafilomycins, a family of toxic macrolide antibiotics derived from Streptomyces griseus. Reference: PMID: 9572882 0 C35H58O9 InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1 XDHNQDDQEHDUTM-JQWOJBOSSA-N 622.82960 622.40808 CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(C)\C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@H](O1)C(C)C Beilstein:3640011 Beilstein:4730699 Beilstein:4730700 CAS:88899-55-2 PMID:10519916 PMID:11533151 PMID:17917797 PMID:19067440 PMID:19289106 PMID:20820851 PMID:22344969 PMID:22943412 PMID:23038011 PMID:23480984 PMID:24890793 PMID:24977403 PMID:25512644 PMID:26156798 PMID:26242265 PMID:7817803 PMID:8446034 Reaxys:4730700 (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-{(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-6-isopropyl-5-methyltetrahydro-2H-pyran-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyloxacyclohexadeca-3,5,11,13-tetraen-2-one chebi_ontology CHEBI:22689 bafilomycin A1 A molecular entity having an available pair of electrons capable of forming a covalent bond with a hydron (Bronsted base) or with the vacant orbital of some other molecular entity (Lewis base). KEGG:C00701 Base base chebi_ontology Base1 Base2 Basen Nucleobase bases CHEBI:22695 base chebi_ontology CHEBI:22702 benzamides Any benzenoid aromatic compound consisting of the benzene skeleton and its substituted derivatives. chebi_ontology CHEBI:22712 benzenes An organic heterocyclic compound containing a benzene ring fused to an imidazole ring. chebi_ontology CHEBI:22715 benzimidazoles A monocarboxylic acid anion obtained by deprotonation of the carboxy group of any benzoic acid. chebi_ontology benzoate anion CHEBI:22718 benzoates A group of heterocyclic compounds with a core structure containing a benzene ring fused to a diazepine ring. chebi_ontology benzodiazepines CHEBI:22720 benzodiazepine Any aromatic carboxylic acid that consists of benzene in which at least a single hydrogen has been substituted by a carboxy group. chebi_ontology CHEBI:22723 benzoic acids Wikipedia:Benzopyran chebi_ontology benzopyrans CHEBI:22727 benzopyran chebi_ontology benzopyrroles CHEBI:22728 benzopyrrole Any quinone resulting from the formal oxidation of catechol, hydroquinone, or their C-substituted derivatives. chebi_ontology CHEBI:22729 benzoquinones Compounds containing a phenylmethanol skeleton. chebi_ontology benzylic alcohol benzylic alcohols CHEBI:22743 benzyl alcohols 0 C7H7 91.13048 91.05478 C1=C(C=CC=C1)C* benzyl chebi_ontology Bn C6H5-CH2- phenylalanine side-chain phenylmethyl CHEBI:22744 benzyl group Any isoquinoline alkaloid based on a benzylisoquinoline skeleton. chebi_ontology benzylisoquinoline alkaloids CHEBI:22750 benzylisoquinoline alkaloid Any amino acid-derived zwitterion - such as glycine betaine (N,N,N-trimethylammonioacetate) - in which the ammonium nitrogen carries methyl substituents and bears no hydrogen atoms. chebi_ontology amino acid betaines amino-acid betaines betaines CHEBI:22860 amino-acid betaine Benzenoid aromatic compounds containing two phenyl or substituted-phenyl groups which are joined together by a single bond. chebi_ontology CHEBI:22888 biphenyls Any amino acid in which the parent hydrocarbon chain has one or more alkyl substituents chebi_ontology branched chain amino acids CHEBI:22918 branched-chain amino acid 0 Br InChI=1S/Br WKBOTKDWSSQWDR-UHFFFAOYSA-N 79.90400 78.91834 [Br] WebElements:Br bromine chebi_ontology 35Br Br Brom brome bromine bromo bromum CHEBI:22927 bromine atom bromine molecular entity chebi_ontology bromine compounds bromine molecular entities CHEBI:22928 bromine molecular entity 0 C24H38O2 InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17?,18-,19+,20+,21-,23-,24+/m0/s1 PXOHOSHERMSUCD-YQMMVUDVSA-N 358.55732 358.28718 [H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C bufanolide chebi_ontology CHEBI:22934 bufanolide Any ester of carbamic acid or its N-substituted derivatives. Wikipedia:Carbamate chebi_ontology carbamate esters carbamates CHEBI:23003 carbamate ester The univalent carboacyl group formed by loss of -OH from the carboxy group of carbamic acid. 0 CH2NO 44.03272 44.01364 *C(N)=O PMID:24168430 carbamoyl chebi_ontology -C(O)NH2 -CONH2 aminocarbonyl carbamyl carbamyl group carboxamide CHEBI:23004 carbamoyl group Any carbohydrate derivative that exhibits antibiotic activity. chebi_ontology CHEBI:23007 carbohydrate-containing antibiotic 0 CO 28.01010 27.99491 O=C(*)* carbonyl carbonyl group chebi_ontology >C=O CHEBI:23019 carbonyl group chebi_ontology chloride salts chlorides CHEBI:23114 chloride salt 0 Cl InChI=1S/Cl ZAMOUSCENKQFHK-UHFFFAOYSA-N 35.45270 34.96885 [Cl] WebElements:Cl chlorine chebi_ontology 17Cl Chlor Cl chlore chlorine chlorum cloro CHEBI:23116 chlorine atom A halogen molecular entity containing one or more atoms of chlorine. chebi_ontology CHEBI:23117 chlorine molecular entity Any organochlorine compound containing a benzene ring which is substituted by one or more chlorines. chebi_ontology CHEBI:23132 chlorobenzenes Any member of the class of benzoates in which the benzene ring is substituted by at least one chloro group. chebi_ontology chlorobenzoates CHEBI:23133 chlorobenzoate Any member of the class of benzoic acids in which the benzene ring is substituted by at least one chloro group. chebi_ontology chlorobenzoic acids CHEBI:23134 chlorobenzoic acid An enamide which is cinnamamide or a derivative of cinnamamide obtained by replacement of one or more of its hydrogens. chebi_ontology CHEBI:23247 cinnamamides Any alpha,beta-unsaturated monocarboxylic acid based on the cinnamic acid skeleton and its substituted derivatives. chebi_ontology CHEBI:23252 cinnamic acids An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group). Wikipedia:Cofactor_(biochemistry) cofactor cofactors chebi_ontology CHEBI:23357 cofactor An alkaloid that is a carbotricyclic compound comprising 5,6,7,9-tetrahydrobenzo[a]heptalene having four methoxy substituents at the 1-, 2-, 3- and 10-positions as well as an oxo group at the 9-position and an acetamido group at the 7-position. It has been isolated from the plants belonging to genus Colchicum. 0 C22H25NO6 InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) IAKHMKGGTNLKSZ-UHFFFAOYSA-N 399.43704 399.16819 COc1cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC Beilstein:2228812 CAS:54192-66-4 DrugBank:DB01394 HMDB:HMDB0015466 LINCS:LSM-6449 PMID:10680067 PMID:24074178 PMID:7200520 PMID:9819133 Reaxys:2228812 N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide chebi_ontology CHEBI:23359 colchicine chebi_ontology CHEBI:23366 compatible osmolytes molecular entity Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. We are assuming that every molecular entity has to be completely connected by chemical bonds. This excludes protein complexes, which are comprised of minimally two separate molecular entities. We will follow up with Chebi to ensure this is their understanding as well molecular entity chebi_ontology entidad molecular entidades moleculares entite moleculaire molecular entities molekulare Entitaet CHEBI:23367 molecular entity Salts and C-organyl derivatives of hydrogen cyanide, HC#N. cyanides chebi_ontology CHEBI:23424 cyanides CHEBI:3990 cyclic amide chebi_ontology cyclic amides CHEBI:23443 cyclic amide chebi_ontology Cyclopeptid Zyklopeptid cyclic peptides peptide cyclique peptido ciclico CHEBI:23449 cyclic peptide A polyol consisting of a cycloalkane containing at least three hydroxy groups, each attached to a different ring carbon atom. cyclitols CHEBI:23451 cyclitol chebi_ontology CHEBI:23524 cytidines chebi_ontology deoxyribonucleosides CHEBI:23636 deoxyribonucleoside A natural or synthetic compound having a sequence of amino and hydroxy carboxylic acid residues (usually alpha-amino and alpha-hydroxy acids), commonly but not necessarily regularly alternating. depsipeptides chebi_ontology Depsipeptid CHEBI:23643 depsipeptide An azole that is either one of a pair of heterocyclic organic compounds comprising three carbon atoms and two nitrogen atoms arranged in a ring. chebi_ontology diazoles CHEBI:23677 diazole chebi_ontology dicarboxylic acid amides CHEBI:23690 dicarboxylic acid amide Any member of the class of chlorobenzenes carrying two chloro groups at unspecified positions. 0 C6H4Cl2 147.002 145.96901 dichlorobenzene chebi_ontology Dichlorbenzol dichlorobenzenes CHEBI:23697 dichlorobenzene chebi_ontology quinolones CHEBI:23765 quinolone A compound that contains two hydroxy groups, generally assumed to be, but not necessarily, alcoholic. Aliphatic diols are also called glycols. Wikipedia:Diol diols chebi_ontology CHEBI:23824 diol Any substance which when absorbed into a living organism may modify one or more of its functions. The term is generally accepted for a substance taken for a therapeutic purpose, but is also commonly used for abused substances. drug chebi_ontology drugs medicine CHEBI:23888 drug chebi_ontology monoatomic anions CHEBI:23905 monoatomic anion A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. enzyme inhibitor chebi_ontology enzyme inhibitors inhibidor enzimatico inhibidores enzimaticos inhibiteur enzymatique inhibiteurs enzymatiques CHEBI:23924 enzyme inhibitor chebi_ontology ethanolamine CHEBI:23981 ethanolamines Any primary alcohol based on an ethanol skeleton. chebi_ontology CHEBI:23982 ethanols Any carboxylic ester resulting from the formal condensation of the carboxy group of a carboxylic acid with ethanol. 0 C3H5O2R 73.07060 73.02895 CCOC([*])=O CHEBI:85056 chebi_ontology carboxylic acid ethyl ester carboxylic acid ethyl esters ethyl carboxylate ethyl carboxylates ethyl esters CHEBI:23990 ethyl ester An aliphatic alcohol consisting of a chain of 3 to greater than 27 carbon atoms. Fatty alcohols may be saturated or unsaturated and may be branched or unbranched. 0 HOR 17.007 17.00274 O[*] LIPID_MAPS_class:LMFA05 MetaCyc:Fatty-Alcohols Wikipedia:Fatty_alcohol fatty alcohol chebi_ontology Fettalkohol Fettalkohole alcool gras fatty alcohols CHEBI:24026 fatty alcohol A member of the class of flavonoid with a 2-aryl-1-benzopyran-4-one (2-arylchromen-4-one) skeleton and its substituted derivatives. 0 C15O2R10 212.160 211.98983 O1C2=C(C(C(=C1C3=C(C(=C(C(=C3*)*)*)*)*)*)=O)C(=C(C(=C2*)*)*)* MetaCyc:Flavones Wikipedia:Flavone chebi_ontology 2-aryl-1-benzopyran-4-one 2-aryl-1-benzopyran-4-ones 2-arylchromen-4-one 2-arylchromen-4-ones a flavone CHEBI:24043 flavones 0 F InChI=1S/F YCKRFDGAMUMZLT-UHFFFAOYSA-N 18.99840 18.99840 [F] CAS:7782-41-4 WebElements:F fluorine chebi_ontology 9F F Fluor fluor fluorine fluorum CHEBI:24061 fluorine atom fluorine molecular entity chebi_ontology fluorine compounds fluorine molecular entities CHEBI:24062 fluorine molecular entity A haloalkane that is an alkane in which at least one hydrogen atom has been replaced by a fluorine atom. fluoroalkane chebi_ontology fluoroalkanes CHEBI:24067 fluoroalkane 0 C20H23N7O7 473.440 473.16590 chebi_ontology CHEBI:24099 formyltetrahydrofolic acid A substance used to destroy fungal pests. chebi_ontology fungicides CHEBI:24127 fungicide Compounds containing at least one furan ring. chebi_ontology oxacyclopenta-2,4-dienes CHEBI:24129 furans 0 C20H33 273.47602 273.25823 CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C*)/C)/C)/C)C (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl chebi_ontology (2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl group CHEBI:24231 geranylgeranyl group Glucocorticoids are a class of steroid hormones that regulate a variety of physiological processes, in particular control of the concentration of glucose in blood. chebi_ontology glucocorticoids CHEBI:24261 glucocorticoid Any substance produced by linking glucuronic acid to another substance via a glycosidic bond. chebi_ontology glucosiduronic acids glucuronide CHEBI:24302 glucosiduronic acid An amino acid derivative resulting from reaction of glutamic acid at the amino group or either of the carboxy groups, or from the replacement of any hydrogen by a heteroatom. The definition normally excludes peptides containing glutamic acid residues. chebi_ontology CHEBI:24315 glutamic acid derivative An L-alpha-amino acid which is L-glutamic acid or any of the essential amino acids biosynthesised from it (glutamine, proline and arginine). A closed class. PMID:20716061 chebi_ontology glutamine family amino acids CHEBI:24318 glutamine family amino acid An EC 6.3.* (C-N bond-forming ligase) inhibitor that interferes with the action of glutamate--ammonia ligase (EC 6.3.1.2). Wikipedia:Glutamine_synthetase chebi_ontology EC 6.3.1.2 (glutamate--ammonia ligase) inhibitors EC 6.3.1.2 inhibitor EC 6.3.1.2 inhibitors L-glutamate:ammonia ligase (ADP-forming) inhibitor L-glutamate:ammonia ligase (ADP-forming) inhibitors L-glutamine synthetase inhibitor L-glutamine synthetase inhibitors glutamate--ammonia ligase (EC 6.3.1.2) inhibitor glutamate--ammonia ligase (EC 6.3.1.2) inhibitors glutamate--ammonia ligase inhibitor glutamate--ammonia ligase inhibitors glutamine synthetase inhibitor glutamine synthetase inhibitors glutamylhydroxamic synthetase inhibitor glutamylhydroxamic synthetase inhibitors CHEBI:24319 EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor Any carbohydrate derivative that consists of glycan moieties covalently attached to the side chains of the amino acid residues that constitute the peptide. CHEBI:24395 CHEBI:5478 glycopeptides chebi_ontology CHEBI:24396 glycopeptide A glycosyl compound resulting from the attachment of a glycosyl group to a non-acyl group RO-, RS-, RSe-, etc. The bond between the glycosyl group and the non-acyl group is called a glycosidic bond. By extension, the terms N-glycosides and C-glycosides are used as class names for glycosylamines and for compounds having a glycosyl group attached to a hydrocarbyl group respectively. These terms are misnomers and should not be used. The preferred terms are glycosylamines and C-glycosyl compounds, respectively. A glycosyl compound resulting from the attachment of a glycosyl group to a non-acyl group RO-, which itself may be derived from a saccharide and chalcogen replacements thereof (RS-, RSe-). The bond between the glycosyl group and the OR group is called a glycosidic bond. By extension, the terms N-glycosides and C-glycosides are used as class names for glycosylamines and for compounds having a glycosyl group attached to a hydrocarbyl group respectively. These terms are misnomers and should not be used. The preferred terms are glycosylamines and C-glycosyl compounds, respectively. glycosides chebi_ontology O-glycoside O-glycosides glycosides CHEBI:24400 glycoside A chemical entity is a physical entity of interest in chemistry including molecular entities, parts thereof, and chemical substances. chemical entity chebi_ontology CHEBI:24431 chemical entity A role played by the molecular entity or part thereof within a biological context. chebi_ontology biological function CHEBI:24432 biological role A defined linked collection of atoms or a single atom within a molecular entity. group chebi_ontology Gruppe Rest groupe grupo grupos CHEBI:24433 group Any organonitrogen compound containing a carbamimidamido (guanidino) group. Guanidines have the general structure (R(1)R(2)N)(R(3)R(4)N)C=N-R(5) and are related structurally to amidines and ureas. chebi_ontology CHEBI:24436 guanidines A halohydrocarbon that is an alkane in which at least one hydrogen atom has been replaced by with a halogen atom. chebi_ontology alkyl halide alkyl halides haloalkanes CHEBI:24469 haloalkane halogen molecular entity chebi_ontology halogen compounds halogen molecular entities CHEBI:24471 halogen molecular entity A compound derived from a hydrocarbon by replacing a hydrogen atom with a halogen atom. chebi_ontology halogenated hydrocarbons halohydrocarbons CHEBI:24472 halohydrocarbon halogen halogens chebi_ontology Halogene group 17 elements group VII elements halogene halogenes halogeno halogenos CHEBI:24473 halogen chebi_ontology CHEBI:24531 heterocyclic antibiotic A cyclic compound having as ring members atoms of carbon and at least of one other element. chebi_ontology organic heterocycle organic heterocyclic compounds CHEBI:24532 organic heterocyclic compound A heterodetic cyclic peptide is a peptide consisting only of amino-acid residues, but in which the linkages forming the ring are not solely peptide bonds; one or more is an isopeptide, disulfide, ester, or other bond. heterodetic cyclic peptide chebi_ontology heterodetic cyclic peptides peptide cyclique heterodetique peptido ciclico heterodetico CHEBI:24533 heterodetic cyclic peptide A C6, medium-chain fatty acid carrying a double bond at any position along the main chain. 0 C6H10O2 114.143 114.06808 hexenoic acid chebi_ontology hexenoic acids CHEBI:24580 hexenoic acid A homodetic cyclic peptide is a cyclic peptide in which the ring consists solely of amino-acid residues in peptide linkages. homodetic cyclic peptide chebi_ontology homodetic cyclic peptides peptide cyclique homodetique peptido ciclico homodetico CHEBI:24613 homodetic cyclic peptide Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds. chebi_ontology endocrine hormones CHEBI:24621 hormone Hydrazine (diazane) and its substituted derivatives. hydrazines chebi_ontology CHEBI:24631 hydrazines A compound consisting of carbon and hydrogen only. hydrocarbon hydrocarbons chebi_ontology Kohlenwasserstoff Kohlenwasserstoffe hidrocarburo hidrocarburos hydrocarbure CHEBI:24632 hydrocarbon An oxoanion resulting from the removal of a proton from the hydroxy group of any hydroxamic acid. chebi_ontology hydroxamate hydroxamates hydroxamic acid anions hydroxamic anion hydroxamic anions CHEBI:24648 hydroxamic acid anion A compound, RkE(=O)lNHOH, derived from an oxoacid RkE(=O)l(OH) (l =/= 0) by replacing -OH with -NHOH, and derivatives thereof. Specific examples of hydroxamic acids are preferably named as N-hydroxy amides. hydroxamic acids chebi_ontology N-hydroxy amide N-hydroxy amides N-hydroxy-amide N-hydroxy-amides N-hydroxyamide N-hydroxyamides hydroxamic acids CHEBI:24650 hydroxamic acid Hydroxides are chemical compounds containing a hydroxy group or salts containing hydroxide (OH(-)). chebi_ontology CHEBI:24651 hydroxides Any carboxylic acid with at least one hydroxy group. chebi_ontology hydroxy carboxylic acids hydroxycarboxylic acid hydroxycarboxylic acids CHEBI:24669 hydroxy carboxylic acid Any benzoate derivative carrying a single carboxylate group and at least one hydroxy substituent. chebi_ontology hydroxybenzoates CHEBI:24675 hydroxybenzoate Any benzoic acid carrying one or more phenolic hydroxy groups on the benzene ring. 0 C7H6O3 138.121 138.03169 CHEBI:50778 hydroxybenzoic acid chebi_ontology hydroxybenzoic acids CHEBI:24676 hydroxybenzoic acid A member of the class of flavanones that consists of flavanone with one or more hydroxy substituents. hydroxyflavanone chebi_ontology hydroxyflavanones CHEBI:24697 hydroxyflavanone Any flavone in which one or more ring hydrogens are replaced by hydroxy groups. chebi_ontology hydroxyflavones CHEBI:24698 hydroxyflavone 0 CH3O 31.03392 31.01839 C(*)O hydroxymethyl chebi_ontology -CH2-OH serine side-chain CHEBI:24712 hydroxymethyl group A five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 3, or any of its derivatives; compounds containing an imidazole skeleton. chebi_ontology CHEBI:24780 imidazoles imide chebi_ontology imides CHEBI:24782 imide chebi_ontology CHEBI:24789 indanones An indol-3-yl carboxylic acid in which the carboxylic acid specified is acetic acid. chebi_ontology CHEBI:24803 indole-3-acetic acids Any indolyl carboxylic acid carrying an indol-3-yl or substituted indol-3-yl group. chebi_ontology indol-3-yl carboxylic acids CHEBI:24810 indol-3-yl carboxylic acid Any compound containing an indole skeleton. chebi_ontology CHEBI:24828 indoles A compound which contains oxygen, at least one other element, and at least one hydrogen bound to oxygen, and which produces a conjugate base by loss of positive hydrogen ion(s) (hydrons). oxoacid oxoacids chebi_ontology oxacids oxiacids oxo acid oxy-acids oxyacids CHEBI:24833 oxoacid chebi_ontology inorganic anions CHEBI:24834 inorganic anion A molecular entity that contains no carbon. chebi_ontology anorganische Verbindungen inorganic compounds inorganic entity inorganic molecular entities inorganics CHEBI:24835 inorganic molecular entity chebi_ontology inorganic oxides CHEBI:24836 inorganic oxide anorganisches Salz inorganic salts CHEBI:24839 inorganic salt Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. Wikipedia:Insecticide chebi_ontology insecticides CHEBI:24852 insecticide Chemical element with atomic number 53. 0 I InChI=1S/I ZCYVEMRRCGMTRW-UHFFFAOYSA-N 126.90447 126.90447 [I] WebElements:I iodine chebi_ontology 53I I Iod J Jod iode iodine iodium yodo CHEBI:24859 iodine atom iodine molecular entity chebi_ontology iodine compounds iodine molecular entities CHEBI:24860 iodine molecular entity A salt is an assembly of cations and anions. salt chebi_ontology Salz Salze ionic compound ionic compounds sal sales salts sel sels CHEBI:24866 salt chebi_ontology monoatomic ions CHEBI:24867 monoatomic ion chebi_ontology organic salts organisches Salz CHEBI:24868 organic salt A compound which can carry specific ions through membranes of cells or organelles. Wikipedia:Ionophore ionophore chebi_ontology ionophores CHEBI:24869 ionophore A molecular entity having a net electric charge. Ion ion chebi_ontology Ionen iones ions CHEBI:24870 ion chebi_ontology CHEBI:24897 isoindoles A 2-amino-3-methylpentanoic acid having either (2R,3R)- or (2S,3S)-configuration. 0 C6H13NO2 131.175 131.09463 Beilstein:1721790 CAS:443-79-8 PMID:17190852 Reaxys:1721790 isoleucine chebi_ontology Hile rel-(2R,3R)-2-amino-3-methylpentanoic acid CHEBI:24898 isoleucine Any lipid formally derived from isoprene (2-methylbuta-1,3-diene), the skeleton of which can generally be discerned in repeated occurrence in the molecule. The skeleton of isoprenoids may differ from strict additivity of isoprene units by loss or shift of a fragment, commonly a methyl group. The class includes both hydrocarbons and oxygenated derivatives. LIPID_MAPS_class:LMPR01 PMID:12769708 PMID:19219049 isoprenoid isoprenoids chebi_ontology isoprenoids CHEBI:24913 isoprenoid Any alkaloid that has a structure based on an isoquinoline nucleus. They are derived from the amino acids like tyrosine and phenylalanine. chebi_ontology isoquinoline alkaloids CHEBI:24921 isoquinoline alkaloid A class of organic heteropolycyclic compound consisting of isoquinoline and its substitution derivatives. chebi_ontology CHEBI:24922 isoquinolines Oximes of ketones R2C=NOH (where R =/= H). 0 CHNOR2 43.02470 43.00581 O\N=C(\[*])[*] ketoxime ketoximes chebi_ontology ketoximes CHEBI:24983 ketoxime Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. lactam lactams chebi_ontology Laktam Laktame lactams CHEBI:24995 lactam PMID: 15226499 0 C55H86O24 InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1 AXNVHPCVMSNXNP-OXPBSUTMSA-N 1131.259 1130.55090 C\C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C CAS:6805-41-0 KEGG:C08921 KEGG:D07912 KNApSAcK:C00003497 Aescin chebi_ontology Escin CHEBI:2500 Aescin Any cyclic carboxylic ester containing a 1-oxacycloalkan-2-one structure, or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. lactone lactones chebi_ontology Lacton Lakton Laktone lactona lactonas CHEBI:25000 lactone A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group. 0 C6H13NO2 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) ROHFNLRQFUQHCH-UHFFFAOYSA-N 131.17296 131.09463 CC(C)CC(N)C(O)=O Beilstein:636005 CAS:328-39-2 Gmelin:50203 KEGG:C16439 LIPID_MAPS_instance:LMFA01100048 PMID:17439666 Reaxys:636005 Wikipedia:Leucine leucine chebi_ontology (+-)-Leucine (RS)-Leucine 2-amino-4-methylpentanoic acid DL-Leucine Hleu L Leu Leucin Leuzin CHEBI:25017 leucine A proteinogenic amino acid derivative resulting from reaction of L-leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of L-leucine by a heteroatom. chebi_ontology CHEBI:25018 L-leucine derivative A diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6. 0 C6H14N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) KDXKERNSBIXSRK-UHFFFAOYSA-N 146.18764 146.10553 NCCCCC(N)C(O)=O Beilstein:1616991 CAS:70-54-2 Gmelin:279284 KEGG:C16440 PMID:17439666 PMID:22264337 Reaxys:1616991 Wikipedia:Lysine 2,6-diaminohexanoic acid lysine chebi_ontology K LYS Lysin alpha,epsilon-diaminocaproic acid CHEBI:25094 lysine A macrocyclic lactone with a ring of twelve or more members which exhibits antibiotic activity. chebi_ontology Makrolidantibiotika macrolide antibiotics CHEBI:25105 macrolide antibiotic A macrocyclic lactone with a ring of twelve or more members derived from a polyketide. Wikipedia:Macrolide macrolide macrolides chebi_ontology Makrolid macrolides CHEBI:25106 macrolide Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. CHEBI:26619 CHEBI:35220 metabolite chebi_ontology metabolites primary metabolites secondary metabolites CHEBI:25212 metabolite A 1,1-diunsubstituted alkanesulfonate that is the conjugate base of methanesulfonic acid. -1 CH3O3S InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1 AFVFQIVMOAPDHO-UHFFFAOYSA-M 95.09872 94.98084 CS([O-])(=O)=O MetaCyc:CPD-3746 UM-BBD_compID:c0347 methanesulfonate chebi_ontology methylsulfonate CHEBI:25224 methanesulfonate Compounds containing a benzene skeleton substituted with one methoxy group. chebi_ontology monomethoxybenzenes CHEBI:25235 monomethoxybenzene Any carboxylic ester resulting from the formal condensation of a carboxy group with methanol. 0 C2H3O2R 59.044 59.01330 COC([*])=O chebi_ontology carboxylic acid methyl ester carboxylic acid methyl esters CHEBI:25248 methyl ester chebi_ontology mitochondrial electron transport chain inhibitors mitochondrial electron-transport chain inhibitor mitochondrial respiratory chain inhibitors CHEBI:25355 mitochondrial respiratory-chain inhibitor CHEBI:25359 modified amino acid Any polyatomic entity that is an electrically neutral entity consisting of more than one atom. molecule chebi_ontology Molekuel molecula molecules neutral molecular compounds CHEBI:25367 molecule An oxoacid containing a single carboxy group. chebi_ontology monocarboxylic acids CHEBI:25384 monocarboxylic acid A hydroxybenzoate carrying a single hydroxy substituent at unspecified position. chebi_ontology monohydroxybenzoates CHEBI:25388 monohydroxybenzoate Any hydroxybenzoic acid having a single phenolic hydroxy substituent on the benzene ring. chebi_ontology monohydroxybenzoic acids CHEBI:25389 monohydroxybenzoic acid Any fatty acid with one double or triple bond in the fatty acid chain and singly bonded carbon atoms in the rest of the chain. MUFAs have positive effects on the cardiovascular system, and in diabetes treatment. PMID:10584045 PMID:12936956 chebi_ontology MUFA MUFAs monounsaturated fatty acids CHEBI:25413 monounsaturated fatty acid An isoquinoline alkaloid based on a morphinan skeleton and its substituted derivatives. chebi_ontology morphinane alkaloids CHEBI:25418 morphinane alkaloid An agent that increases the frequency of mutations above the normal background level, usually by interacting directly with DNA and causing it damage, including base substitution. Wikipedia:Mutagen chebi_ontology mutagene mutagenes mutagenic agent mutageno mutagenos mutagens CHEBI:25435 mutagen Poisonous substance produced by fungi. chebi_ontology fungal toxins mycotoxins CHEBI:25442 mycotoxin Any benzenoid aromatic compound having a skeleton composed of two ortho-fused benzene rings. chebi_ontology CHEBI:25477 naphthalenes 0 C11H7O2 171.172 171.04460 naphthalenecarboxylate chebi_ontology CHEBI:25482 naphthoate An aromatic carboxylic acid that consists of a naphthalene skeleton substituted by one or more carboxy groups. 0 C11H8O2 172.180 172.05243 naphthalenecarboxylic acid chebi_ontology CHEBI:25483 naphthoic acid A substance used to destroy pests of the phylum Nematoda (roundworms). Wikipedia:Nematicide chebi_ontology nematicides nematocide nematocides CHEBI:25491 nematicide An endogenous compound that is used to transmit information across the synapse between a neuron and another cell. Wikipedia:Neurotransmitter chebi_ontology neurotransmitters CHEBI:25512 neurotransmitter chebi_ontology CHEBI:25541 nigerans 0 N 14.007 14.00307 WebElements:N nitrogen chebi_ontology 7N N Stickstoff azote nitrogen nitrogeno CHEBI:25555 nitrogen atom chebi_ontology organonitrogen heterocyclic antibiotics CHEBI:25558 organonitrogen heterocyclic antibiotic nonmetal chebi_ontology Nichtmetall Nichtmetalle no metal no metales non-metal non-metaux nonmetal nonmetals CHEBI:25585 nonmetal atom Any member of the group of C18 monounsaturated fatty acids with the double bond located at any position in the chain. 0 C18H34O2 282.462 282.25588 PMID:18832207 PMID:19106329 PMID:7276754 octadecenoic acid chebi_ontology CHEBI:25634 octadecenoic acid Any of the 26-membered ring macrolides produced by Streptomyces species that can be toxic to other organisms through their ability to inhibit mitochondrial membrane-bound ATP synthases. PMID: 30918074 0 C43H64O10R5 740.964 740.44995 [C@@H]1([C@H](CC([C@]2(O1)C([C@@H]3OC(C=C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C([C@@]([C@@H](O)[C@H](C)CC=CC=C[C@@H](CC[C@@H]([C@H]3C)O2)CC)(*)C)=O)=O)(*)*)=*)C)C[C@H](O)* Wikipedia:Oligomycin chebi_ontology oligomycins CHEBI:25675 oligomycin A peptide containing a relatively small number of amino acids. CHEBI:7755 Wikipedia:Oligopeptide oligopeptides chebi_ontology Oligopeptid oligopeptido CHEBI:25676 oligopeptide chebi_ontology organic heteromonocyclic compounds CHEBI:25693 organic heteromonocyclic compound Any organic ion with a net negative charge. chebi_ontology organic anions CHEBI:25696 organic anion Any organic ion with a net positive charge. chebi_ontology organic cations CHEBI:25697 organic cation An organooxygen compound with formula ROR, where R is not hydrogen. 0 OR2 15.99940 15.99491 [*]O[*] ether ethers chebi_ontology ethers CHEBI:25698 ether chebi_ontology organic ions CHEBI:25699 organic ion An alcohol derived from an aliphatic compound. 0 HOR 17.007 17.00274 O* KEGG:C02525 Aliphatic alcohol chebi_ontology aliphatic alcohols an aliphatic alcohol CHEBI:2571 aliphatic alcohol A solute used by a cell under water stress to maintain cell volume. chebi_ontology osmolytes CHEBI:25728 osmolyte An oxide is a chemical compound of oxygen with other chemical elements. oxide chebi_ontology oxides CHEBI:25741 oxide Compounds of structure R2C=NOH derived from condensation of aldehydes or ketones with hydroxylamine. Oximes from aldehydes may be called aldoximes; those from ketones may be called ketoximes. 0 CHNOR2 43.02470 43.00581 O\N=C(\[*])[*] oxime oximes chebi_ontology oximes CHEBI:25750 oxime Any fatty acid anion containing at least one C-C unsaturated bond; formed by deprotonation of the carboxylic acid moiety. chebi_ontology CHEBI:2580 unsaturated fatty acid anion 0 O InChI=1S/O QVGXLLKOCUKJST-UHFFFAOYSA-N 15.99940 15.99491 [O] KEGG:C00007 WebElements:O oxygen chebi_ontology 8O O Sauerstoff oxigeno oxygen oxygene CHEBI:25805 oxygen atom oxygen molecular entity chebi_ontology oxygen molecular entities CHEBI:25806 oxygen molecular entity chebi_ontology CHEBI:25807 organooxygen heterocyclic antibiotic chebi_ontology oxopurines CHEBI:25810 oxopurine A quinone in which the two oxo groups of the quinone are located para to each other on the 6-membered quinonoid ring. chebi_ontology p-quinone para-quinones CHEBI:25830 p-quinones chebi_ontology pentacyclic triterpenoids CHEBI:25872 pentacyclic triterpenoid A hydroxyflavone substituted by five hydroxy groups. chebi_ontology pentahydroxyflavones CHEBI:25883 pentahydroxyflavone A chemically diverse class of peptides that exhibit antimicrobial properties. MetaCyc:Peptide-Antibiotics PMID:33398258 chebi_ontology peptide antibiotics CHEBI:25903 peptide antibiotic Any peptide with hormonal activity in animals, whether endocrine, neuroendocrine, or paracrine. chebi_ontology peptide hormones polypeptide hormone CHEBI:25905 peptide hormone Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. Wikipedia:Pesticide pesticide chebi_ontology Pestizid Pestizide pesticides CHEBI:25944 pesticide An amino acid derivative resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of phenylalanine by a heteroatom. The definition normally excludes peptides containing phenylalanine residues. chebi_ontology CHEBI:25985 phenylalanine derivative Any organic aromatic compound with a structure based on a phenylpropane skeleton. The class includes naturally occurring phenylpropanoid esters, flavonoids, anthocyanins, coumarins and many small phenolic molecules as well as their semi-synthetic and synthetic analogues. Phenylpropanoids are also precursors of lignin. Wikipedia:Phenylpropanoid chebi_ontology phenylpropanoids CHEBI:26004 phenylpropanoid A phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom. 0 H3O4P InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) NBIIXXVUZAFLBC-UHFFFAOYSA-N 97.99520 97.97690 [H]OP(=O)(O[H])O[H] Beilstein:1921286 CAS:7664-38-2 Drug_Central:4478 Gmelin:2000 HMDB:HMDB0002142 KEGG:C00009 KEGG:D05467 KNApSAcK:C00007408 PMID:11455380 PMID:15630224 PMID:17439666 PMID:17518491 PMID:22282755 PMID:22333268 PMID:22381614 PMID:22401268 Reaxys:1921286 Wikipedia:Phosphoric_Acid Phosphoric acid phosphoric acid tetraoxophosphoric acid trihydrogen tetraoxophosphate(3-) trihydroxidooxidophosphorus chebi_ontology H3PO4 Orthophosphoric acid Phosphate Phosphorsaeure Phosphorsaeureloesungen [PO(OH)3] acide phosphorique acidum phosphoricum orthophosphoric acid CHEBI:26078 phosphoric acid chebi_ontology CHEBI:26079 phosphoric acid derivative chebi_ontology phosphorus molecular entities CHEBI:26082 phosphorus molecular entity chebi_ontology CHEBI:26144 piperazines chebi_ontology piperidine alkaloids CHEBI:26147 piperidine alkaloid chebi_ontology CHEBI:26151 piperidines A chemical, natural or artificial, that can affect the rate of growth of a plant. chebi_ontology plant growth regulators CHEBI:26155 plant growth regulator Any amino acid whose side chain is capable of forming one or more hydrogen bonds. 0 C2H4NO2R 74.059 74.02420 OC(C(*)N)=O CHEBI:8283 MetaCyc:Polar-amino-acids PMID:12016058 polar amino acid chebi_ontology polar amino acids polar amino-acid polar amino-acids CHEBI:26167 polar amino acid chebi_ontology CHEBI:26179 polyether antibiotic Natural and synthetic compounds containing alternating carbonyl and methylene groups ('beta-polyketones'), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations, etc. Considered by many to be synonymous with the less frequently used terms acetogenins and ketides. Natural compounds containing alternating carbonyl and methylene groups ('beta-polyketones'), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations. Considered by many to be synonymous with the less frequently used terms acetogenins and ketides. polyketide chebi_ontology polyketides CHEBI:26188 polyketide A compound that contains three or more hydroxyl groups. A compound that contains two or more hydroxy groups. chebi_ontology polyols CHEBI:26191 polyol Members of the class of phenols that contain 2 or more benzene rings each of which is substituted by at least one hydroxy group. Wikipedia:Polyphenol chebi_ontology polyphenols CHEBI:26195 polyphenol chebi_ontology CHEBI:26201 polyprenyl group chebi_ontology CHEBI:26249 prenyl groups An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2. 0 C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N 115.13050 115.06333 OC(=O)C1CCCN1 Beilstein:80809 CAS:609-36-9 Gmelin:26927 KEGG:C16435 PMID:16534801 PMID:21400017 PMID:21903295 PMID:22264337 PMID:22280966 PMID:22770225 Reaxys:80809 Wikipedia:Proline proline chebi_ontology DL-Proline Hpro Prolin prolina pyrrolidine-2-carboxylic acid CHEBI:26271 proline An amino acid derivative resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of proline by a heteroatom. The definition normally excludes peptides containing proline residues. chebi_ontology proline derivatives CHEBI:26273 proline derivative Any propanediol bearing hydroxy groups at positions 1 and 3. chebi_ontology CHEBI:26287 propane-1,3-diols chebi_ontology CHEBI:26288 propanediol chebi_ontology CHEBI:26373 pteridines chebi_ontology CHEBI:26375 pterins A nucleobase whose skeleton is derived from purine. 0 C5H3N4R2 119.104 119.03577 C1(NC(=NC=2NC=NC12)*)=* KEGG:C15587 purine nucleobase chebi_ontology a purine nucleobase purine bases purine nucleobases CHEBI:26386 purine nucleobase A class of imidazopyrimidines that consists of purine and its substituted derivatives. Any compound containing purine as part of its structure. 0 C5N4R7 116.080 116.01230 CHEBI:13678 chebi_ontology CHEBI:26401 purines chebi_ontology CHEBI:26407 pyrans chebi_ontology CHEBI:26410 pyrazoles Any organonitrogen heterocyclic compound based on a pyridine skeleton and its substituted derivatives. chebi_ontology CHEBI:26421 pyridines A nucleobase whose skeleton is derived from pyrimidine. 0 C4HN2R4 77.064 77.01397 N1C(=C(C(=NC1=*)*)*)* pyrimidine nucleobase chebi_ontology a pyrimidine nucleobase pyrimidine bases pyrimidine nucleobases CHEBI:26432 pyrimidine nucleobase KEGG:C03169 chebi_ontology N-D-Ribosylpyrimidine pyrimidine nucleosides CHEBI:26440 pyrimidine nucleoside An L-alpha-amino acid which is biosynthesised from pyruvate (i.e. alanine, valine, and leucine). A closed class. chebi_ontology pyruvate family amino acids CHEBI:26463 pyruvate family amino acid A nitrogen molecular entity that is electronically neutral but which contains a quaternary nitrogen. chebi_ontology CHEBI:26469 quaternary nitrogen compound quinoline alkaloids CHEBI:26509 quinoline alkaloid A class of aromatic heterocyclic compounds each of which contains a benzene ring ortho fused to carbons 2 and 3 of a pyridine ring. chebi_ontology CHEBI:26513 quinolines rhamnoside chebi_ontology rhamnosides CHEBI:26547 rhamnoside A glycoside that is a compound containing one or more hydrophilic glycoside moieties combined with a lipophilic triterpenoid or steroid derivative. Found in particular abundance in plant species. CHEBI:60583 chebi_ontology sapogenin glycoside sapogenin glycosides saponins CHEBI:26605 saponin Any organic polycyclic compound that is the aglycon moiety of a saponin; sapogenins may be steroids or triterpenoids. sapogenin chebi_ontology sapogenins CHEBI:26606 sapogenin Any fatty acid containing no carbon to carbon multiple bonds. Known to produce adverse biological effects when ingested to excess. PMID:16492686 PMID:19763019 PMID:20237329 saturated fatty acid chebi_ontology SFA SFAs saturated fatty acids CHEBI:26607 saturated fatty acid An amino acid derivative resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of serine by a heteroatom. The definition normally excludes peptides containing serine residues. chebi_ontology serine derivatives CHEBI:26649 serine derivative An L-alpha-amino acid which is biosynthesised from 3-phosphoglycerate (i.e. serine, glycine, cysteine and homocysteine). A closed class. PMID:20709681 chebi_ontology 3-phosphoglycerate family amino acid 3-phosphoglycerate family amino acids serine family amino acids CHEBI:26650 serine family amino acid An aliphatic monocarboxylic acid with a chain length of less than C6. If any non-hydrocarbon substituent is present, the compound is not normally regarded as a short-chain fatty acid. 0 CH2OR 45.017 44.99765 OC([*])=O PMID:16633129 PMID:16870803 PMID:18203540 PMID:20148677 chebi_ontology SCFA SCFAs short-chain fatty acids CHEBI:26666 short-chain fatty acid A quinoline having a chloro group at the 7-position and an aryl amino group at the 4-position. PMID: 32366720; PMID: 30700611 https://www.drugbank.ca/drugs/DB00613 0 C20H22ClN3O InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) OVCDSSHSILBFBN-UHFFFAOYSA-N 355.86100 355.14514 CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O Beilstein:300962 CAS:86-42-0 DrugBank:DB00613 Drug_Central:186 KEGG:C07626 KEGG:D02922 LINCS:LSM-4042 PDBeChem:CQA PMID:11044276 PMID:11971651 PMID:17046445 PMID:17222819 PMID:18419816 PMID:18855526 PMID:19024339 PMID:19245687 PMID:26206402 PMID:26597254 PMID:26647924 PMID:26735991 PMID:26851641 PMID:26900802 PMID:26930583 PMID:27031231 PMID:8885219 Patent:US2474821 Reaxys:300962 Wikipedia:Amodiaquine 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol Amodiaquine chebi_ontology amodiaquina amodiaquine amodiaquinum CHEBI:2674 amodiaquine Any steroid that acts as hormone. chebi_ontology Steroidhormon Steroidhormone hormona esteroide hormonas esteroideas hormone steroide hormones steroides steroid hormones CHEBI:26764 steroid hormone KEGG:C15507 chebi_ontology steroid lactones CHEBI:26766 steroid lactone chebi_ontology steroidal alkaloids CHEBI:26767 steroid alkaloid 0 C14H12 InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H PJANXHGTPQOBST-UHFFFAOYSA-N 180.24508 180.09390 [H]C(=C([H])c1ccccc1)c1ccccc1 Beilstein:1904445 CAS:588-59-0 Gmelin:67845 Wikipedia:Stilbene 1,1'-(ethene-1,2-diyl)dibenzene stilbene chebi_ontology 1,1'-(1,2-ethenediyl)bis[benzene] 1,1'-(1,2-ethenediyl)bisbenzene 1,1'-(1,2-ethenediyl)dibenzene 1,1'-ethene-1,2-diyldibenzene 1,2-diphenylethylene alpha,beta-diphenylethylene CHEBI:26775 stilbene Any olefinic compound characterised by a 1,2-diphenylethylene backbone. chebi_ontology stilbenes stilbenoids CHEBI:26776 stilbenoid Any sulfur molecular entity that involves either covalently bonded or anionic sulfur. chebi_ontology sulphides CHEBI:26822 sulfide chebi_ontology CHEBI:26830 sulfonium compound 0 S InChI=1S/S NINIDFKCEFEMDL-UHFFFAOYSA-N 32.06600 31.97207 [S] CAS:7704-34-9 KEGG:C00087 KEGG:D06527 PPDB:605 WebElements:S sulfur chebi_ontology 16S Elemental sulfur S Schwefel azufre soufre sulfur sulphur theion CHEBI:26833 sulfur atom chebi_ontology sulfur-containing amino acids CHEBI:26834 sulfur-containing amino acid sulfur molecular entity chebi_ontology sulfur molecular entities CHEBI:26835 sulfur molecular entity Any terpenoid which contains a keto group. chebi_ontology CHEBI:26872 terpene ketone Any isoprenoid that is a natural product or related compound formally derived from isoprene units. Terpenoids may contain oxygen in various functional groups. This class is subdivided according to the number of carbon atoms in the parent terpene. The skeleton of terpenoids may differ from strict additivity of isoprene units by the loss or shift of a fragment, generally a methyl group. Wikipedia:Terpenoid Terpenoid terpenoids chebi_ontology terpenoide terpenoides CHEBI:26873 terpenoid A tertiary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has three other carbon atoms attached to it. 0 C4H7OR3 71.09780 71.04969 OC(C[*])(C[*])C[*] tertiary alcohol chebi_ontology tertiary alcohols CHEBI:26878 tertiary alcohol A group of heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid units. chebi_ontology tetrahydrofolate tetrahydrofolates tetrahydrofolic acids CHEBI:26907 tetrahydrofolic acid Any oxacycle having an oxolane (tetrahydrofuran) skeleton. chebi_ontology CHEBI:26912 oxolanes Compounds containing at least one thiophene ring. chebi_ontology CHEBI:26961 thiophenes An organic tricyclic compound in which at least one of the rings of the tricyclic skeleton contains one or more heteroatoms. chebi_ontology heterotricyclic compounds organic heterotricyclic compounds CHEBI:26979 organic heterotricyclic compound An alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 1-hydroxyethyl group. 0 C4H9NO3 119.119 119.05824 Beilstein:8204750 CAS:80-68-2 PMID:11379295 PMID:15221503 PMID:22264337 Wikipedia:Threonine threonine chebi_ontology Threonin CHEBI:26986 threonine Any member of the class of benzenes that is a substituted benzene in which the substituents include one (and only one) methyl group. chebi_ontology CHEBI:27024 toluenes Poisonous substance produced by a biological organism such as a microbe, animal or plant. Wikipedia:Toxin toxin chebi_ontology toxins CHEBI:27026 toxin Any nutrient required in small quantities by organisms throughout their life in order to orchestrate a range of physiological functions. Wikipedia:Micronutrient chebi_ontology micronutrients trace elements CHEBI:27027 micronutrient chebi_ontology tricarboxylate tricarboxylates tricarboxylic acid trianions CHEBI:27092 tricarboxylic acid trianion An oxoacid containing three carboxy groups. 0 C3H3O6R 135.052 134.99296 Wikipedia:Tricarboxylic_acid chebi_ontology Tricarbonsaeure Trikarbonsaeure tricarboxylic acids CHEBI:27093 tricarboxylic acid Any member of the class of chlorobenzenes carrying three chloro substituents at unspecified positions. 0 C6H3Cl3 181.447 179.93003 Wikipedia:Trichlorobenzene trichlorobenzene chebi_ontology Trichlorbenzol CHEBI:27096 trichlorobenzene Any hydroxyflavone carrying three hydroxy groups at unspecified positions. chebi_ontology trihydroxyflavones CHEBI:27116 trihydroxyflavone chebi_ontology heterobicyclic compounds organic heterobicyclic compounds CHEBI:27171 organic heterobicyclic compound A univalent carboacyl group is a group formed by loss of OH from the carboxy group of a carboxylic acid. chebi_ontology univalent acyl group univalent carboacyl groups univalent carboxylic acyl groups CHEBI:27207 univalent carboacyl group Any fatty acid containing at least one C=C or C#C bond. LIPID_MAPS_class:LMFA0103 PMID:5322381 chebi_ontology alkene acid olefinic acid unsaturated fatty acids CHEBI:27208 unsaturated fatty acid A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group. 0 C5H11NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) KZSNJWFQEVHDMF-UHFFFAOYSA-N 117.14638 117.07898 CC(C)C(N)C(O)=O Beilstein:506689 CAS:516-06-3 Gmelin:49877 KEGG:C16436 PMID:17190852 PMID:22770225 Reaxys:506689 Wikipedia:Valine valine chebi_ontology 2-amino-3-methylbutanoic acid DL-valine Hval Valin valina CHEBI:27266 valine An amino acid derivative resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of valine by a heteroatom. The definition normally excludes peptides containing valine residues. chebi_ontology CHEBI:27267 valine derivative Any vitamin that dissolves in water and readily absorbed into tissues for immediate use. Unlike the fat-soluble vitamins, they are not stored in the body and need to be replenished regularly in the diet and will rarely accumulate to toxic levels since they are quickly excreted from the body via urine. chebi_ontology wasserloesliche Vitamine water-soluble vitamin water-soluble vitamins CHEBI:27314 water-soluble vitamin (role) chebi_ontology CHEBI:27358 yohimban alkaloid zinc compounds zinc molecular entities CHEBI:27364 zinc molecular entity A neutral compound having formal unit electrical charges of opposite sign on non-adjacent atoms. Sometimes referred to as inner salts, dipolar ions (a misnomer). zwitterion zwitterions chebi_ontology compose zwitterionique compuestos zwitterionicos zwitteriones zwitterionic compounds CHEBI:27369 zwitterion An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is methyl. 0 CH4O3S InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4) AFVFQIVMOAPDHO-UHFFFAOYSA-N 96.10666 95.98812 CS(O)(=O)=O CHEBI:6813 Beilstein:1446024 CAS:75-75-2 Gmelin:1681 KEGG:C11145 MetaCyc:CPD-3746 PMID:24304088 PMID:24593036 Reaxys:1446024 Wikipedia:Methanesulfonic_acid Methanesulfonic acid methanesulfonic acid chebi_ontology Methansulfonsaeure methylsulfonic acid CHEBI:27376 methanesulfonic acid The D-enantiomer of valine. 0 C5H11NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 KZSNJWFQEVHDMF-SCSAIBSYSA-N 117.14638 117.07898 CC(C)[C@@H](N)C(O)=O CHEBI:21112 CHEBI:4261 Beilstein:1721135 CAS:640-68-6 Gmelin:82413 KEGG:C06417 MetaCyc:CPD-3642 PDBeChem:DVA PMID:13465080 PMID:23085840 PMID:236834 PMID:7118128 Reaxys:1721135 D-Valine D-valine chebi_ontology (2R)-2-amino-3-methylbutanoic acid (R)-2-Amino-3-methylbutyric acid (R)-valine D-Valin DVA CHEBI:27477 D-valine A saturated organic heteromonocyclic parent that is a three-membered heterocycle of two carbon atoms and one oxygen atom. 0 C2H4O InChI=1S/C2H4O/c1-2-3-1/h1-2H2 IAYPIBMASNFSPL-UHFFFAOYSA-N 44.05256 44.02621 C1CO1 CHEBI:24001 CHEBI:4900 Beilstein:102378 CAS:75-21-8 Gmelin:676 HMDB:HMDB0031305 KEGG:C06548 KEGG:D03474 PMID:11437638 PMID:24313866 PMID:24882394 PMID:25005741 PMID:3932500 Reaxys:102378 UM-BBD_compID:c0527 Wikipedia:Oxirane oxirane chebi_ontology 1,2-Epoxyaethan 1,2-epoxyethane Aethylenoxid Amprolene Anprolene Anproline Dihydrooxirene Dimethylene oxide ETO Ethylene oxide Oxacyclopropane Oxane Oxidoethane Oxyfume epoxyethane ethene oxide oxyde d'ethylene CHEBI:27561 oxirane An alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3. 0 C6H9N3O2 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) HNDVDQJCIGZPNO-UHFFFAOYSA-N 155.15468 155.06948 NC(Cc1c[nH]cn1)C(O)=O CHEBI:24598 CHEBI:43118 CHEBI:5733 Beilstein:84087 CAS:4998-57-6 Gmelin:3656 KEGG:C00768 KNApSAcK:C00001363 PMID:17190852 PMID:22264337 PMID:22770225 PMID:29286160 Reaxys:84087 Wikipedia:Histidine 2-amino-3-(1H-imidazol-4-yl)propanoic acid Histidine histidine chebi_ontology DL-Histidine Histidin alpha-Amino-1H-imidazole-4-propionic acid histidina CHEBI:27570 histidine A phosphoric ester (phosphate) that has an NR2 instead of an OH group. CHEBI:26050 CHEBI:37718 CHEBI:8144 KEGG:C01976 chebi_ontology Phosphoamide phosphoramidate esters CHEBI:27577 phosphoramidate ester 0 C InChI=1S/C OKTJSMMVPCPJKN-UHFFFAOYSA-N 12.01070 12.00000 [C] CHEBI:23009 CHEBI:3399 CAS:7440-44-0 KEGG:C06265 WebElements:C carbon chebi_ontology 6C C Carbon Kohlenstoff carbon carbone carbonium carbono CHEBI:27594 carbon atom A spiroketal, monensin A is the major component of monensin, a mixture of antibiotic substances produced by Streptomyces cinnamonensis. An antiprotozoal, it is used as the sodium salt as a feed additive for the prevention of coccidiosis in poultry and as a growth promoter in cattle. PMID: 24841273 0 C36H62O11 InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1 GAOZTHIDHYLHMS-KEOBGNEYSA-N 670.87090 670.42921 [H][C@@]1(C[C@H](C)[C@@]([H])(O1)[C@]1(CC)CC[C@@]([H])(O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@]([H])(O2)[C@@H](C)[C@@H](OC)[C@H](C)C(O)=O)O1)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C CHEBI:25376 CHEBI:6973 CAS:17090-79-8 KEGG:C06693 KEGG:D08228 LINCS:LSM-5659 PMID:21215424 Reaxys:1633130 (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-{(2S,2'R,3'S,5R,5'R)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-3'-methyloctahydro-2,2'-bifuran-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-3-methoxy-2-methylpentanoic acid Monensin A chebi_ontology Monensin monensic acid monensin monensina monensinum CHEBI:27617 monensin A A dicarboximide that is 4-(2-hydroxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 3,5-dimethyl-2-oxocyclohexyl group. It is an antibiotic produced by the bacterium Streptomyces griseus. PMID: 24841273 0 C15H23NO4 InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 YPHMISFOHDHNIV-FSZOTQKASA-N 281.352 281.16271 [H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC1CC(=O)NC(=O)C1 CHEBI:23484 CHEBI:4015 Beilstein:88868 CAS:66-81-9 KEGG:C06685 KEGG:D03625 KNApSAcK:C00047211 LINCS:LSM-2791 PDBeChem:3HE PMID:11972861 PMID:16659174 PMID:25209664 PMID:26715760 PMID:27192630 PMID:27665925 PMID:30154175 PMID:30916348 PMID:32299921 PMID:33101237 PPDB:1680 Reaxys:88868 Wikipedia:Cycloheximide 4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione Cycloheximide cycloheximide chebi_ontology 3-((R)-2-((1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)glutarimide Cycloheximid Zykloheximid cicloheximida cicloheximide cicloheximidum naramycin naramycin A CHEBI:27641 cycloheximide 0 C6H11O5R 163.14850 163.06065 C[C@@H]1O[C@@H](O[*])[C@H](O)[C@H](O)[C@H]1O CHEBI:10294 CHEBI:22426 KEGG:C02757 6-deoxy-alpha-L-mannopyranoside alpha-L-Rhamnoside chebi_ontology alpha-L-rhamnosides CHEBI:27848 alpha-L-rhamnoside An alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. 0 C11H12N2O2 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N 204.22526 204.08988 NC(Cc1c[nH]c2ccccc12)C(O)=O CHEBI:27163 CHEBI:9769 Beilstein:86196 CAS:54-12-6 Gmelin:4532 KEGG:C00806 KNApSAcK:C00001396 LINCS:LSM-36836 PMID:17439666 PMID:22264337 Reaxys:86196 Wikipedia:Tryptophan Tryptophan tryptophan chebi_ontology 2-amino-3-(1H-indol-3-yl)propanoic acid Htrp Trp W alpha-Amino-beta-(3-indolyl)-propionic acid alpha-amino-beta-3-indolepropionic acid beta-3-indolylalanine triptofano tryptophane CHEBI:27897 tryptophan A steroid alkaloid that is con-5-enine substituted by a N,N-dimethylamino group at position 3. It has been isolated from the plant species of the family Apocynaceae. PMID: 30918074 0 C24H40N2 InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1 GPLGAQQQNWMVMM-MYAJQUOBSA-N 356.58780 356.31915 C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C CHEBI:23369 CHEBI:3853 Beilstein:4702160 CAS:546-06-5 KEGG:C06545 KNApSAcK:C00002243 PMID:15413865 PMID:18683917 PMID:20161899 PMID:21834632 PMID:23758861 Reaxys:4702160 Wikipedia:Conessine Conessine N,N-dimethylcon-5-enin-3beta-amine chebi_ontology Conessinum Neriine Roquessine CHEBI:27965 conessine A complex glycopeptide from Streptomyces orientalis. It inhibits a specific step in the synthesis of the peptidoglycan layer in the Gram-positive bacteria Staphylococcus aureus and Clostridium difficile. 0 C66H75Cl2N9O24 InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1 MYPYJXKWCTUITO-LYRMYLQWSA-N 1449.25336 1447.43020 CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)c(Cl)c2 CHEBI:27276 CHEBI:49941 CHEBI:9931 Beilstein:3132 CAS:1404-90-6 DrugBank:DB00512 Drug_Central:2807 KEGG:C06689 KEGG:D00212 KNApSAcK:C00016052 MetaCyc:CPD-12245 PDBeChem:VAN PMID:11028184 PMID:11408222 PMID:11688538 PMID:11864951 PMID:11886013 PMID:11980329 PMID:12019070 PMID:12541895 PMID:12852813 PMID:13370625 PMID:13521912 PMID:14605050 PMID:14702667 PMID:15047516 PMID:15081082 PMID:15465645 PMID:15590714 PMID:15792257 PMID:16183423 PMID:16184232 PMID:16420976 PMID:16596002 PMID:16720708 PMID:17027219 PMID:17184835 PMID:17299012 PMID:17594206 PMID:18030187 PMID:18159039 PMID:18162343 PMID:18260149 PMID:18361944 PMID:18462092 PMID:18582342 PMID:18817166 PMID:18983037 PMID:19107100 PMID:19830166 PMID:20956604 PMID:21109901 PMID:21458937 PMID:21466775 PMID:21664803 PMID:21719238 PMID:21951032 PMID:22011388 PMID:22015328 PMID:22027450 PMID:22124537 Patent:US3067099 Reaxys:3132 Wikipedia:Vancomycin (3S,6R,7R,11R,23S,26S,30aS,36R,38aR)-44-[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-3-(carbamoylmethyl)-10,19-dichloro-2,3,4,5,6,7,23,25,26,36,37,38,38a-tetradecahydro-7,22,28,30,32-pentahydroxy-6-(N-methyl-D-leucyl)-2,5,24,38,39-pentaoxo-1H,22H-23,36-(epiminomethano)-8,11:18,21-dietheno-13,16:31,35-di(metheno)[1,6,9]oxadiazacyclohexadecino[4,5-m][10,2,16]benzoxadiazacyclotetracosine-26-carboxylic acid VANCOMYCIN Vancomycin chebi_ontology (1S,2R,18R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-48-[2-O-(3-amino-2,3,6-trideoxy-3-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (2.2Sp,3.5Sa,2.6Sp)-O(4.2),C(3.4):C(5.4),O(4.6):C(3.5),C(2.7)-tricyclo[N-methyl-D-leucyl-3-chloro-(R)-beta-hydroxy-D-tyrosyl-L-asparaginyl-D-2-(4-{[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyl]oxy}phenyl)glycyl-D-2-(4-hydroxyphenyl)glycyl-3-chloro-(R)-beta-hydroxy-L-tyrosyl-L-2-(3,5-dihydroxyphenyl)glycine] Vancocin vancomicin vancomicina vancomycin vancomycine vancomycinum CHEBI:28001 vancomycin An aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. 0 C9H11NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) COLNVLDHVKWLRT-UHFFFAOYSA-N 165.18918 165.07898 NC(Cc1ccccc1)C(O)=O CHEBI:25984 CHEBI:8089 Beilstein:1910407 CAS:150-30-1 Gmelin:50836 KEGG:C02057 PMID:17439666 PMID:22264337 Reaxys:1910407 Wikipedia:Phenylalanine 2-amino-3-phenylpropanoic acid Phenylalanine phenylalanine chebi_ontology DL-Phenylalanine F PHE Phenylalanin alpha-Amino-beta-phenylpropionic acid fenilalanina CHEBI:28044 phenylalanine A harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7. PMID: 30918074 0 C13H12N2O InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 BXNJHAXVSOCGBA-UHFFFAOYSA-N 212.24720 212.09496 COc1ccc2c(c1)[nH]c1c(C)nccc21 CHEBI:24477 CHEBI:5624 Beilstein:178813 CAS:442-51-3 DrugBank:DB07919 KEGG:C06538 KNApSAcK:C00001737 LINCS:LSM-5451 PDBeChem:HRM PMID:11473435 PMID:22877698 Reaxys:178813 Wikipedia:Harmine 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole Harmine chebi_ontology 6-Methoxyharman 7-methoxy-1-methyl-9H-beta-carboline Banisterine Leucoharmine Telepathine Yageine Yajeine CHEBI:28121 harmine A dihydroxyflavanone in which the two hydroxy groups are located at positions 5 and 7. A natural product found in Piper sarmentosum and Cryptocarya chartacea. 0 C15H12O4 InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1 URFCJEUYXNAHFI-ZDUSSCGKSA-N 256.25340 256.07356 Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1 CHEBI:26139 CHEBI:69684 CHEBI:75100 CHEBI:8221 CAS:480-39-7 HMDB:HMDB0030808 KEGG:C09827 KNApSAcK:C00000992 LINCS:LSM-4126 LIPID_MAPS_instance:LMPK12140214 MetaCyc:CPD-6991 PMID:21973101 PMID:22050318 PMID:23179089 PMID:23212747 PMID:23594163 PMID:23611777 PMID:23669639 PMID:23697399 PMID:23725831 PMID:23725838 PMID:23847074 Reaxys:88951 Wikipedia:Pinocembrin (2S)-5,7-dihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one chebi_ontology (2S)-pinocembrin (S)-2,3-Dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one (S)-5,7-dihydroxyflavanone (S)-pinocembrin 5,7-Dihydroxyflavanone Dihydrochrysin Galangin flavanone CHEBI:28157 pinocembrin An optically active form of asparagine having D-configuration. 0 C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1 DCXYFEDJOCDNAF-UWTATZPHSA-N 132.119 132.05349 OC([C@@H](CC(N)=O)N)=O CHEBI:20918 CHEBI:4107 Beilstein:1723526 CAS:2058-58-4 DrugBank:DB03943 Gmelin:101784 HMDB:HMDB0033780 KEGG:C01905 MetaCyc:CPD-3633 PDBeChem:DSG PMID:767332 Patent:CN101333175 Reaxys:1723526 YMDB:YMDB00849 D-Asparagine D-asparagine chebi_ontology (2R)-2,4-diamino-4-oxobutanoic acid (2R)-2-amino-3-carbamoylpropanoic acid (R)-2-amino-3-carbamoylpropanoic acid D-2-aminosuccinamic acid D-Asparagin D-aspartic acid beta-amide DSG CHEBI:28159 D-asparagine An aromatic amide that consists of benzene bearing a single carboxamido substituent. The parent of the class of benzamides. 0 C7H7NO InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) KXDAEFPNCMNJSK-UHFFFAOYSA-N 121.13662 121.05276 NC(=O)c1ccccc1 CHEBI:22701 CHEBI:3021 CHEBI:46351 Beilstein:385876 CAS:55-21-0 HMDB:HMDB0004461 KEGG:C09815 PMID:20133863 Reaxys:385876 UM-BBD_compID:c0368 Wikipedia:Benzamide Benzamide benzamide chebi_ontology Benzenecarboxamide Benzoic acid amide Benzoylamide PhC(=O)NH2 PhC(O)NH2 Phenylcarboxamide Phenylcarboxyamide CHEBI:28179 benzamide The D-enantiomer of leucine. 0 C6H13NO2 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 ROHFNLRQFUQHCH-RXMQYKEDSA-N 131.17296 131.09463 CC(C)C[C@@H](N)C(O)=O CHEBI:21045 CHEBI:41908 CHEBI:4202 Beilstein:1721721 CAS:328-38-1 DrugBank:DB01746 Gmelin:82675 HMDB:HMDB0013773 KEGG:C01570 PDBeChem:DLE PMID:15375647 PMID:21941889 PMID:24097941 Reaxys:1721721 YMDB:YMDB00997 D-LEUCINE D-Leucine D-leucine chebi_ontology (2R)-2-amino-4-methylpentanoic acid (R)-(-)-leucine (R)-leucine D-2-Amino-4-methylvaleric acid D-Leucin D-Leuzin DLE CHEBI:28225 D-leucine A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents. 0 C2H6OS InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N 78.13444 78.01394 CS(C)=O CHEBI:23801 CHEBI:42138 CHEBI:4612 Beilstein:506008 CAS:67-68-5 Chemspider:659 DrugBank:DB01093 Drug_Central:906 FooDB:FDB000764 Gmelin:1556 HMDB:HMDB0002151 KEGG:C11143 KEGG:D01043 KNApSAcK:C00053120 LINCS:LSM-36361 MetaCyc:DMSO PDBeChem:DMS PMID:10298633 PMID:11162043 PMID:11350866 PMID:11474739 PMID:12663039 PMID:15237653 PMID:15588915 PMID:15868171 PMID:16434015 PMID:16522014 PMID:19096138 PMID:19382398 PMID:19443933 PMID:20828537 PMID:21426213 PMID:22030943 PMID:22722716 PMID:22768202 PMID:22814967 PMID:23050031 PMID:23313473 PMID:28220525 PMID:29938311 PMID:31489176 PMID:3510103 PMID:3898376 PMID:3916302 PMID:4223708 PMID:4556944 PMID:4963226 PMID:6309056 PMID:6379027 Reaxys:506008 UM-BBD_compID:c0236 Wikipedia:Dimethyl_sulfoxide (methanesulfinyl)methane DIMETHYL SULFOXIDE Dimethyl sulfoxide dimethyl sulfoxide chebi_ontology (CH3)2SO DMSO Dimethylsulfoxid S(O)Me2 dimethyl sulfoxide dimethyl sulfur oxide dimethyl sulphoxide dimethyli sulfoxidum dimethylsulfoxyde dimetil sulfoxido dmso methylsulfinylmethane sulfinylbis(methane) CHEBI:28262 dimethyl sulfoxide An alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. 0 C5H10N2O3 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) ZDXPYRJPNDTMRX-UHFFFAOYSA-N 146.14458 146.06914 NC(CCC(N)=O)C(O)=O CHEBI:24316 CHEBI:5432 Beilstein:1723795 CAS:585-21-7 CAS:6899-04-3 Gmelin:27318 KEGG:C00303 KNApSAcK:C00001359 Reaxys:1723795 Wikipedia:Glutamine Glutamine glutamine chebi_ontology 2,5-diamino-5-oxopentanoic acid 2-Aminoglutaramic acid 2-amino-4-carbamoylbutanoic acid Glutamin Glutaminsaeure-5-amid Hgln glutamic acid gamma-amide CHEBI:28300 glutamine An optically active form of tyrosine having D-configuration. 0 C9H11NO3 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 OUYCCCASQSFEME-MRVPVSSYSA-N 181.18858 181.07389 N[C@H](Cc1ccc(O)cc1)C(O)=O CHEBI:21111 CHEBI:42299 CHEBI:4258 Beilstein:2212157 CAS:556-02-5 DrugBank:DB03839 ECMDB:ECMDB21520 Gmelin:603524 KEGG:C06420 MetaCyc:D-TYROSINE PDBeChem:DTY PMID:15292242 PMID:23381872 PMID:24936396 Reaxys:2212157 YMDB:YMDB00805 D-TYROSINE D-Tyrosine D-tyrosine chebi_ontology (2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid (R)-2-Amino-3-(p-hydroxyphenyl)propionic acid (R)-3-(p-Hydroxyphenyl)alanine D-Tyr D-Tyrosin DTY CHEBI:28479 D-tyrosine 9260 An alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria. PMID: 15226499 https://www.drugbank.ca/drugs/DB00206 0 C33H40N2O9 InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 QEVHRUUCFGRFIF-MDEJGZGSSA-N 608.67870 608.27338 [H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2 CHEBI:26531 CHEBI:8808 Beilstein:102014 Beilstein:5326088 CAS:50-55-5 ChemIDplus:50-55-5 DrugBank:DB00206 Drug_Central:2370 HMDB:HMDB0014351 KEGG COMPOUND:50-55-5 KEGG COMPOUND:C06539 KEGG DRUG:D00197 KEGG:C06539 KEGG:D00197 KNApSAcK:C00001763 LINCS:LSM-4162 NIST Chemistry WebBook:50-55-5 PMID:20701244 PMID:20825390 PMID:24603678 Reaxys:102014 Wikipedia:Reserpine Reserpine methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate chebi_ontology (-)-reserpine (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester 3,4,5-trimethoxybenzoyl methyl reserpate Apoplon C33H40N2O9 InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N Reserpin Serpalan [H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2 CHEBI:28487 Reserpine reserpine A cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. PMID: 32366720; PMID: 29321306 https://www.drugbank.ca/drugs/DB01396 0 C41H64O13 InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 WDJUZGPOPHTGOT-XUDUSOBPSA-N 764.93910 764.43469 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 CHEBI:23728 CHEBI:4549 Beilstein:76678 CAS:71-63-6 DrugBank:DB01396 Drug_Central:881 KEGG:C06955 KEGG:D00297 KNApSAcK:C00003617 PMID:10438974 PMID:10687899 PMID:26573786 Reaxys:76678 Wikipedia:Digitoxin 3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide Digitoxin chebi_ontology Crystodigin (TN) Digitoxoside CHEBI:28544 digitoxin A twelve-membered cyclodepsipeptide composed of three repeating D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl units joined in sequence. An antibiotic found in several Streptomyces strains. PMID: 30858482; PMID: 16837072 0 C54H90N6O18 InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1 FCFNRCROJUBPLU-DNDCDFAISA-N 1111.32180 1110.63116 CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C CHEBI:27269 CHEBI:66347 CHEBI:9924 Beilstein:78657 CAS:2001-95-8 KEGG:C06684 PMID:10603383 PMID:18633285 PMID:19347893 PMID:22683555 PMID:7590182 Reaxys:78657 Wikipedia:Valinomycin (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone Valinomycin chebi_ontology Cyclic(D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl) cyclo[-D-O-Val-D-Val-L-O-Ala-L-Val]3 CHEBI:28545 valinomycin A one-carbon compound that is ammonia in which one of the hydrogens is replaced by a carboxy group. Although carbamic acid derivatives are common, carbamic acid itself has never been synthesised. 0 CH3NO2 InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4) KXDHJXZQYSOELW-UHFFFAOYSA-N 61.04006 61.01638 NC(O)=O CHEBI:22504 CHEBI:23002 CHEBI:3386 CHEBI:44573 Beilstein:1734754 CAS:463-77-4 DrugBank:DB04261 Gmelin:130345 KEGG:C01563 PDBeChem:OUT Wikipedia:Carbamic_acid CARBAMIC ACID Carbamic acid carbamic acid chebi_ontology Aminoameisensaeure Aminoformic acid Carbamate Carbamidsaeure CHEBI:28616 carbamic acid 0 P InChI=1S/P OAICVXFJPJFONN-UHFFFAOYSA-N 30.97376 30.97376 [P] CHEBI:26080 CHEBI:8168 CAS:7723-14-0 Gmelin:16235 KEGG:C06262 WebElements:P phosphorus chebi_ontology 15P P Phosphor Phosphorus fosforo phosphore phosphorus CHEBI:28659 phosphorus atom Any hydroxyflavone in which is the ring hydrogen at position 3 of the heterocyclic ring is replaced by a hydroxy group. 0 C15HO3R9 229.16660 228.99257 Oc1c(oc2c([*])c([*])c([*])c([*])c2c1=O)-c1c([*])c([*])c([*])c([*])c1[*] CHEBI:13639 CHEBI:24052 CHEBI:71969 MetaCyc:Flavonols Wikipedia:Flavonol chebi_ontology 3-hydroxyflavones a flavonol CHEBI:28802 flavonols Members of the class of flavans with a 3,4-dihydro-2-aryl-2H-1-benzopyran-4-one skeleton and its substituted derivatives. 0 C15H2O2R10 214.176 214.00548 O1C2=C(C(C(C1C3=C(C(=C(C(=C3*)*)*)*)*)*)=O)C(=C(C(=C2*)*)*)* CHEBI:13636 CHEBI:24038 CHEBI:24054 MetaCyc:FLAVANONES Wikipedia:Flavanone chebi_ontology 2,3-dihydroflavones a flavanone CHEBI:28863 flavanones The conjugate base of a fatty acid, arising from deprotonation of the carboxylic acid group of the corresponding fatty acid. -1 CO2R 44.00950 43.98983 [O-]C([*])=O CHEBI:13634 CHEBI:24022 CHEBI:4985 KEGG:C02403 PMID:18628202 Fatty acid anion chebi_ontology Alkanate Fettsaeureanion Fettsaeureanionen a fatty acid acido graso anionico acidos grasos anionicos anion de l'acide gras fatty acid anions CHEBI:28868 fatty acid anion CHEBI:24254 CHEBI:7568 chebi_ontology CHEBI:28899 nigeran An onium cation obtained by protonation of ammonia. +1 H4N InChI=1S/H3N/h1H3/p+1 QGZKDVFQNNGYKY-UHFFFAOYSA-O 18.03850 18.03383 [H][N+]([H])([H])[H] CHEBI:22534 CHEBI:49783 CHEBI:7435 CAS:14798-03-9 Gmelin:84 KEGG:C01342 MetaCyc:AMMONIUM MolBase:929 PDBeChem:NH4 PMID:11319011 PMID:11341317 PMID:12096804 PMID:14512268 PMID:14879753 PMID:16345391 PMID:16903292 PMID:17392693 PMID:18515490 PMID:19199063 PMID:19596600 PMID:19682559 PMID:19716251 PMID:21993530 PMID:22265469 PMID:22524020 PMID:22562341 PMID:22631217 Reaxys:16093784 Wikipedia:Ammonium ammonium azanium chebi_ontology Ammonium(1+) NH4(+) NH4+ [NH4](+) ammonium cation ammonium ion CHEBI:28938 ammonium A piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position. PMID: 24841273 https://www.drugbank.ca/drugs/DB00637 0 C28H31FN4O InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31) GXDALQBWZGODGZ-UHFFFAOYSA-N 458.57030 458.24819 COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1 Beilstein:4830190 CAS:68844-77-9 DrugBank:DB00637 Drug_Central:249 KEGG:C06832 KEGG:D00234 LINCS:LSM-5502 Patent:EP5318 Patent:US4219559 1-(4-fluorobenzyl)-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine chebi_ontology 1-(p-Fluorobenzyl)-2-((1-(2-(p-methoxyphenyl)ethyl)piperid-4-yl)amino)benzimidazole 1-(p-Fluorobenzyl)-2-((1-(p-methoxyphenethyl)-4-piperidyl)amino)benzimidazole Astemison astemizol astemizole astemizolum CHEBI:2896 astemizole A carboxylic acid dianion obtained by deprotonation of both carboxy groups of any dicarboxylic acid. -2 C2O4R 88.019 87.97966 [O-]C(=O)[*]C([O-])=O CHEBI:13632 CHEBI:23688 CHEBI:23689 CHEBI:38711 dicarboxylic acid dianion chebi_ontology a dicarboxylate dicarboxylate dicarboxylates dicarboxylic acid dianions CHEBI:28965 dicarboxylic acid dianion 0 CH2O3 InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4) BVKZGUZCCUSVTD-UHFFFAOYSA-N 62.02478 62.00039 OC(O)=O CHEBI:13351 CHEBI:23017 CHEBI:23744 CHEBI:3401 CAS:463-79-6 Gmelin:25554 KEGG:C01353 PDBeChem:CO3 Carbonic acid carbonic acid dihydroxidooxidocarbon chebi_ontology Dihydrogen carbonate H2CO3 Koehlensaeure [CO(OH)2] CHEBI:28976 carbonic acid An alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group. 0 C6H14N4O2 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) ODKSFYDXXFIFQN-UHFFFAOYSA-N 174.20112 174.11168 NC(CCCNC(N)=N)C(O)=O CHEBI:22616 CHEBI:2643 Beilstein:1725411 CAS:7200-25-1 KEGG:C02385 PMID:10848923 Reaxys:1725411 Wikipedia:L-Arginine Arginine arginine chebi_ontology 2-Amino-5-guanidinovaleric acid 2-amino-5-(carbamimidamido)pentanoic acid 2-amino-5-guanidinopentanoic acid Arginin Harg CHEBI:29016 arginine The conjugate base formed when the carboxy group of a carboxylic acid is deprotonated. -1 CO2R 44.00950 43.98983 [O-]C([*])=O CHEBI:13626 CHEBI:13945 CHEBI:23026 CHEBI:58657 chebi_ontology a carboxylate carboxylic acid anions carboxylic anions CHEBI:29067 carboxylic acid anion 0 C17H23NO InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 JAQUASYNZVUNQP-PVAVHDDUSA-N 257.37066 257.17796 [H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(O)cc12 Beilstein:88093 CAS:125-73-5 LINCS:LSM-36603 17-methyl-9alpha,13alpha,14alpha-morphinan-3-ol chebi_ontology (+)-3-hydroxy-N-methylmorphinan d-3-hydroxy-N-methylmorphinan dextrorphan dextrorphane dextrorphanum CHEBI:29133 dextrorphan Loratadine in which the ethoxycarbonyl group attached to the piperidine ring is replaced by hydrogen. The major metabolite of loratidine, desloratadine is an antihistamine which is used for the symptomatic relief of allergic conditions including rhinitis and chronic urticaria. It does not readily enter the central nervous system, so does not cause drowsiness. 0 C19H19ClN2 InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2 JAUOIFJMECXRGI-UHFFFAOYSA-N 310.82100 310.12368 Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1 Beilstein:4263164 CAS:100643-71-8 DrugBank:DB00967 Drug_Central:814 KEGG:D03693 LINCS:LSM-5887 PMID:11844681 PMID:15482930 PMID:9934454 Patent:EP208855 Patent:US4659716 Wikipedia:Desloratadine 8-chloro-11-(piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine DESLORATADINE chebi_ontology 8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine descarboethoxyloratadine desloratadine CHEBI:291342 desloratadine 0 H2O3S InChI=1S/H2O3S/c1-4(2)3/h4H,(H,1,2,3) BDHFUVZGWQCTTF-UHFFFAOYSA-N 82.08008 81.97247 [H]S(O)(=O)=O Gmelin:1404640 hydridohydroxidodioxidosulfur sulfonic acid chebi_ontology HSHO3 Sulfonsaeure [SHO2(OH)] acide sulfonique sulphonic acid CHEBI:29214 sulfonic acid An organosulfur compound in which a thiol group, -SH, is attached to a carbon atom of any aliphatic or aromatic moiety. 0 HSR 33.07300 32.97990 S[*] CHEBI:13443 CHEBI:13696 CHEBI:17366 CHEBI:26969 CHEBI:8766 CHEBI:9556 KEGG:C00145 Wikipedia:Thiol Thiol thiols chebi_ontology Mercaptan Merkaptan RSH a thiol mercaptans thiols CHEBI:29256 thiol -2 N2 InChI=1S/N2/c1-2/q-2 BZZJUZUZJRQHLZ-UHFFFAOYSA-N 28.01348 28.00725 [N-]=[N-] Gmelin:1565041 diazenediide dinitride(2-) chebi_ontology N2(2-) CHEBI:29277 dinitride(2-) -1 H2N InChI=1S/H2N/h1H2/q-1 HYGWNUKOUCZBND-UHFFFAOYSA-N 16.02262 16.01927 [H][N-][H] amide azanide dihydridonitrate(1-) chebi_ontology NH2(-) CHEBI:29337 azanide A divalent inorganic anion resulting from the removal of two protons from ammonia. -2 HN InChI=1S/HN/h1H/q-2 DZQYTNGKSBCIOE-UHFFFAOYSA-N 15.01468 15.01200 [N--][H] azanediide hydridonitrate(2-) chebi_ontology NH(2-) imide CHEBI:29340 hydridonitrate(2-) A carboxamide derived from a monocarboxylic acid. 0 CNOR3 42.01680 41.99799 [*]N([*])C([*])=O CHEBI:13211 CHEBI:22207 CHEBI:25383 CHEBI:6977 chebi_ontology monocarboxylic acid amides CHEBI:29347 monocarboxylic acid amide A monocarboxylic acid amide derived from a fatty acid. 0 CHNOR2 43.025 43.00581 CHEBI:13247 CHEBI:22310 CHEBI:22330 CHEBI:2572 CHEBI:35749 CHEBI:38838 KEGG:C02244 LIPID_MAPS_class:LMFA08 fatty amide chebi_ontology Aliphatic amide fatty amides CHEBI:29348 fatty amide -2 CH2 InChI=1S/CH2/h1H2/q-2 PZPOWPOFQLSNJO-UHFFFAOYSA-N 14.02658 14.01675 [H][C--][H] Beilstein:5915711 Gmelin:322698 dihydridocarbonate(2-) methanediide chebi_ontology CH2(2-) [CH2](2-) CHEBI:29360 methanediide +1 H3O InChI=1S/H2O/h1H2/p+1 XLYOFNOQVPJJNP-UHFFFAOYSA-O 19.02322 19.01784 [H][O+]([H])[H] CAS:13968-08-6 Gmelin:141 MolBase:1646 aquahydrogen(1+) oxidanium oxonium trihydridooxygen(1+) chebi_ontology H3O(+) Hydronium cation Hydronium ion [OH3](+) CHEBI:29412 oxonium -1 CH3 InChI=1S/CH3/h1H3/q-1 LGRLWUINFJPLSH-UHFFFAOYSA-N 15.03452 15.02402 [H][C-]([H])[H] Beilstein:1813938 CAS:15194-58-8 Gmelin:259263 methanide trihydridocarbonate(1-) chebi_ontology CH3(-) [CH3](-) lambda(2)-methanuide methyl anion CHEBI:29438 methanide 0 C48H72O14 InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 RRZXIRBKKLTSOM-XPNPUAGNSA-N 873.07690 872.49221 CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C BPDB:8 Beilstein:3645625 CAS:65195-55-3 KEGG:C11983 LIPID_MAPS_instance:LMPK04000024 MetaCyc:CPD-12963 VSDB:8 (2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside Avermectin B1a chebi_ontology abamectin component B1a CHEBI:29534 avermectin B1a 0 C47H70O14 InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1 ZFUKERYTFURFGA-PVVXTEPVSA-N 859.05030 858.47656 [H][C@@]12C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])(C(C)C)[C@@H](C)C=C1)[C@]34O Beilstein:8399072 CAS:65195-56-4 KEGG:C11967 LIPID_MAPS_instance:LMPK04000020 MetaCyc:CPD-12964 (2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside Avermectin B1b chebi_ontology (2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside abamectin component B1b CHEBI:29537 avermectin B1b 18631 A macrolide antibiotic that has formula C38H72N2O12. A macrolide antibiotic useful for the treatment of bacterial infections. PMID: 32533455 Reference: PMID: 24794904 https://www.drugbank.ca/drugs/DB00207 0 C38H72N2O12 InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 MQTOSJVFKKJCRP-BICOPXKESA-N 748.98450 748.50853 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O CHEBI:46596 Beilstein:5387583 CAS:83905-01-5 ChemIDplus:83905-01-5 DrugBank:DB00207 Drug_Central:276 HMDB:HMDB0014352 KEGG COMPOUND:C06838 KEGG DRUG:D07486 KEGG:C06838 KEGG:D07486 LINCS:LSM-5821 PDBeChem:ZIT PMID:15143799 PMID:18253999 Patent:BE892357 Patent:US4517359 Reaxys:5387583 Reaxys:8820027 Wikipedia:Azithromycin (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside chebi_ontology (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)13-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-1-oxa-6-azacyclopentadecan-15-one Azenil Azifast Azigram Azimakrol Azitromin C38H72N2O12 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O Hemomycin InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 InChIKey=MQTOSJVFKKJCRP-BICOPXKESA-N Zithromax Zmax azithromycine azithromycinum azitromicina CHEBI:2955 Azithromycin azithromycin A complex mixture of related natural products isolated from the fermentation broth of a strain of Actinoplanes teichomyceticus comprising five major components (teicoplanin A2-1 through A2-5), a hydrolysis component (teicoplanin A3-1), and four minor components (teicoplanin RS-1 through RS-4). An antibiotic with a similar spectrum of activity to vancomycin, it is used to treat serious Gram-positive bacterial infections, including methicillin-resistant Staphylococcus aureus and Enterococcus faecalis. PMID: 26953343; PMID: 28855003 0 CAS:61036-62-2 DrugBank:DB06149 KEGG:C15820 KEGG:D02142 PMID:1416858 PMID:24506456 PMID:24693468 PMID:25190719 PMID:25218156 PMID:25224001 PMID:25358800 PMID:25616054 PMID:25726436 Reaxys:8196734 Wikipedia:Teicoplanin chebi_ontology Targocid antibiotic 8327A teicoplanin teicoplanina teicoplanine teicoplaninum CHEBI:29687 teicoplanin 0 NO2 46.00550 45.99290 *[N+](=O)[O-] nitro chebi_ontology -NO2 CHEBI:29785 nitro group A trihydroxyflavone with the hydroxy groups at positions C-5, -6 and -7. 0 C15H10O5 InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H FXNFHKRTJBSTCS-UHFFFAOYSA-N 270.240 270.05282 OC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 Beilstein:272683 CAS:491-67-8 Chemspider:4444924 DrugBank:DB16101 FooDB:FDB012057 HMDB:HMDB0134890 KEGG:C10023 KNApSAcK:C00001022 LINCS:LSM-6355 LIPID_MAPS_instance:LMPK12111095 MetaCyc:CPD-12724 PDBeChem:3WL PMID:10724177 PMID:11513834 PMID:15853750 PMID:22114686 PMID:22891631 PMID:23098745 PMID:23339711 PMID:26268338 PMID:28166217 PMID:31976018 PMID:32618193 PMID:32737471 PMID:32781058 PMID:33062636 PMID:33075645 PMID:33095440 PMID:33121927 PMID:33166766 PMID:33272570 PMID:33348871 PMID:33446085 PMID:33491508 PMID:33511213 PMID:33670013 PMID:33777154 PMID:33779329 PMID:33794322 PMID:33880917 PMID:33921971 PMID:33939310 PMID:33996574 PMID:34008261 PMID:34015760 PMID:34038512 PMID:34044073 PMID:34060266 PMID:34072443 PMID:59001 Patent:CN102429899 Reaxys:272683 Wikipedia:Baicalein 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one Baicalein chebi_ontology 5,6,7-Trihydroxyflavone 5,6,7-trihydroxy-2-phenyl-4H-1-benzopyran-4-one Noroxylin CHEBI:2979 baicalein A tricarboxylic acid trianion that is the conjugate base of glycyrrhizinic acid. PMID: 21762538; PMID: 16837072 PMID: 21762538; PMID: 16837072; PMID: 12814717 https://www.drugbank.ca/drugs/DB13751 -3 C42H59O16 InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 LPLVUJXQOOQHMX-QWBHMCJMSA-K 819.90826 819.38196 [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)C([O-])=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O CHEBI:14367 CHEBI:24419 KEGG:C02284 KEGG:D00157 KNApSAcK:C00003522 MetaCyc:GLYCYRRHIZINATE chebi_ontology (3beta,20beta)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucuronosyl-beta-D-glucosiduronic acid Glycyrrhizic acid Glycyrrhizin Glycyrrhizinate glycyrrhizin CHEBI:29807 glycyrrhizinate(3-) The glycosyloxyflavone which is the 7-O-glucuronide of baicalein. It is an active ingredient of Chinese herbal medicine Scutellaria baicalensis. PMID: 15288617 0 C21H18O11 InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 IKIIZLYTISPENI-ZFORQUDYSA-N 446.364 446.08491 O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C(=O)C=C(O3)C3=CC=CC=C3)C(O)=C2O)O[C@@H]([C@H]1O)C(O)=O Beilstein:70480 CAS:21967-41-9 Drug_Central:4055 HMDB:HMDB0041832 KEGG:C10025 KNApSAcK:C00001024 LIPID_MAPS_instance:LMPK12111081 MetaCyc:CPD-12725 PDBeChem:0XE PMCID:PMC8165801 PMID:10724177 PMID:18650094 PMID:21087019 PMID:22467027 PMID:23142347 PMID:23302221 PMID:23354080 PMID:23523628 PMID:25847243 PMID:32707128 PMID:32795339 PMID:33008383 PMID:33224035 PMID:33269624 PMID:33352232 PMID:33493657 PMID:33595821 PMID:33652818 PMID:33732310 PMID:33781030 PMID:33801847 PMID:33815110 PMID:33891262 PMID:33921971 PMID:33923637 PMID:33935719 PMID:33955315 PMID:33992597 PMID:34029124 PMID:34044073 PMID:34053448 Patent:CN102584918 Patent:WO2012119458 Reaxys:70480 Wikipedia:Baicalin 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid Baicalin chebi_ontology 5,6,7-trihydroxyflavone 7-O-beta-D-glucuronide 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid 7-D-glucuronic acid-5,6-dihydroxyflavone baicalein 7-O-glucuronide baicalein 7-glucuronide CHEBI:2981 baicalin 0 HS 33.074 32.97990 *S[H] CHEBI:26821 CHEBI:29916 sulfanyl thiol thiol group chebi_ontology -SH HS- Mercaptogruppe Merkaptogruppe Sulfhydrylgruppe Thiolgruppe mercapto group sulfhydryl group sulphydryl group CHEBI:29917 thiol group -1 HS InChI=1S/H2S/h1H2/p-1 RWSOTUBLDIXVET-UHFFFAOYSA-M 33.07394 32.98044 [S-][H] CAS:15035-72-0 Gmelin:24766 hydrogen(sulfide)(1-) hydrosulfide sulfanide chebi_ontology HS anion HS(-) hydrogen sulfide CHEBI:29919 hydrosulfide 0 HO3S 81.07214 80.96464 S(=O)(O)(*)=O PDBeChem:SFO SULFO GROUP hydroxydioxo-lambda(6)-sulfanyl hydroxysulfonyl sulfo chebi_ontology -S(O)2(OH) CHEBI:29922 sulfo group 0 C6H12N2O 128.17236 128.09496 C([C@@H](C(*)=O)N*)CCCN RESID:AA0012 L-lysine residue chebi_ontology -Lys- K L-lysine L-lysine base residue L-lysyl Lys CHEBI:29967 L-lysine residue 0 C6H12N2O 128.17236 128.09496 C([C@H](C(*)=O)N*)CCCN D-lysine residue chebi_ontology -D-Lys- D-Lys D-lysine base residue DLys CHEBI:29968 D-lysine residue +1 C6H13N2O 129.180 129.10279 C([C@@H](C(*)=O)N*)CCC[NH3+] L-lysinium residue chebi_ontology L-lysine residue LysH(+) CHEBI:29969 L-lysinium residue +1 C6H13N2O 129.18030 129.10279 C([C@H](C(*)=O)N*)CCC[NH3+] D-lysinium residue chebi_ontology D-LysH(+) CHEBI:29970 D-lysinium residue An alpha-amino-acid anion that is the conjugate base of L-glutamic acid, having anionic carboxy groups and a cationic amino group -1 C5H8NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 WHUUTDBJXJRKMK-VKHMYHEASA-M 146.12136 146.04588 [NH3+][C@@H](CCC([O-])=O)C([O-])=O CHEBI:13107 CHEBI:21301 CAS:11070-68-1 Gmelin:936654 MetaCyc:GLT L-glutamate(1-) hydrogen L-glutamate chebi_ontology (2S)-2-ammoniopentanedioate L-glutamate L-glutamic acid monoanion L-glutamic acid, ion(1-) CHEBI:29985 L-glutamate(1-) An alpha-amino-acid anion that is the conjugate base of D-glutamic acid, having anionic carboxy groups and a cationic amino group -1 C5H8NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 WHUUTDBJXJRKMK-GSVOUGTGSA-M 146.12136 146.04588 [NH3+][C@H](CCC([O-])=O)C([O-])=O CHEBI:12979 CHEBI:21022 Beilstein:8319427 MetaCyc:D-GLT D-glutamate(1-) hydrogen D-glutamate chebi_ontology (2R)-2-ammoniopentanedioate D-glutamate D-glutamic acid monoanion CHEBI:29986 D-glutamate(1-) A dicarboxylic acid dianion that is the conjugate base of glutamate(1-). -2 C5H7NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2 WHUUTDBJXJRKMK-UHFFFAOYSA-L 145.11342 145.03860 NC(CCC([O-])=O)C([O-])=O Beilstein:4134100 Gmelin:327903 Reaxys:4134100 2-aminopentanedioate glutamate glutamate(2-) chebi_ontology glutamic acid dianion CHEBI:29987 glutamate(2-) An L-alpha-amino acid anion that is the dianion obtained by the deprotonation of the both the carboxy groups of L-glutamic acid. -2 C5H7NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1 WHUUTDBJXJRKMK-VKHMYHEASA-L 145.11342 145.03860 N[C@@H](CCC([O-])=O)C([O-])=O Gmelin:327905 (2S)-2-aminopentanedioate L-glutamate L-glutamate(2-) chebi_ontology L-glutamic acid dianion CHEBI:29988 L-glutamate(2-) -2 C5H7NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1 WHUUTDBJXJRKMK-GSVOUGTGSA-L 145.11342 145.03860 N[C@H](CCC([O-])=O)C([O-])=O Beilstein:8143000 Gmelin:327904 (2R)-2-aminopentanedioate D-glutamate D-glutamate(2-) chebi_ontology D-glutamic acid dianion CHEBI:29989 D-glutamate(2-) A C4-dicarboxylate that is the dianion obtained by the deprotonation of both the carboxy groups of aspartic acid. -2 C4H5NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2 CKLJMWTZIZZHCS-UHFFFAOYSA-L 131.08684 131.02295 NC(CC([O-])=O)C([O-])=O 2-aminobutanedioate aspartate aspartate(2-) chebi_ontology 2-aminosuccinate aspartic acid dianion CHEBI:29995 aspartate(2-) A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid. -1 C2H3O2 InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1 QTBSBXVTEAMEQO-UHFFFAOYSA-M 59.04402 59.01385 CC([O-])=O CHEBI:13704 CHEBI:22165 CHEBI:40480 Beilstein:1901470 CAS:71-50-1 DrugBank:DB03166 Gmelin:1379 KEGG:C00033 MetaCyc:ACET PDBeChem:ACT PMID:17190852 PMID:22211106 PMID:22371380 Reaxys:1901470 UM-BBD_compID:c0050 Wikipedia:Acetate acetate chebi_ontology ACETATE ION Azetat CH3-COO(-) Ethanoat MeCO2 anion acetic acid, ion(1-) ethanoate CHEBI:30089 acetate 0 H2N2 InChI=1S/H2N2/c1-2/h1-2H RAABOESOVLLHRU-UHFFFAOYSA-N 30.02936 30.02180 N=N CAS:3618-05-1 KEGG:C05360 diazene chebi_ontology Diimide HN=NH CHEBI:30096 diazene -1 HN2 InChI=1S/HN2/c1-2/h1H/q-1 XSCXGOPPNHTWEF-UHFFFAOYSA-N 29.02142 29.01452 N=[N-] diazenide chebi_ontology N=NH(-) CHEBI:30103 diazenide 0 N2 28.01348 28.00615 N(=N/*)\* diazenediyl chebi_ontology -N=N- azo diazene-1,2-diyl CHEBI:30106 azo group 0 C3H7 43.08768 43.05478 CC(*)C isopropyl propan-2-yl chebi_ontology (CH3)2CH- -CH(CH3)2 1-methylethyl iPr valine side-chain CHEBI:30353 isopropyl group 0 C4H9 57.11426 57.07043 CC(C)C* 2-methylpropan-1-ido 2-methylpropyl isobutyl chebi_ontology (CH3)2CH-CH2- -CH2-CH(CH3)2 iBu leucine side-chain CHEBI:30356 isobutyl group An alkane that is propane substituted by a methyl group at position 2. 0 C4H10 InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3 NNPPMTNAJDCUHE-UHFFFAOYSA-N 58.12220 58.07825 CC(C)C Beilstein:1730720 CAS:75-28-5 Gmelin:1301 KEGG:D04623 PMID:24179026 PMID:24464945 Reaxys:1730720 Wikipedia:Isobutane 2-methylpropane isobutane chebi_ontology (CH3)2CH-CH3 E943b R-600a CHEBI:30363 isobutane 1424 Tropane in which a hydrogen at position 3 is substituted by a diphenylmethoxy group (endo-isomer). An acetylcholine receptor antagonist, it is used (particularly as its methanesulphonate salt) in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments. https://www.drugbank.ca/drugs/DB00245 0 C21H25NO InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+ GIJXKZJWITVLHI-PMOLBWCYSA-N 307.42930 307.19361 [H][C@]1(C[C@]2([H])CC[C@]([H])(C1)N2C)OC(c1ccccc1)c1ccccc1 CHEBI:661238 Beilstein:90688 CAS:86-13-5 ChEMBL:661238 ChemIDplus:86-13-5 DrugBank:DB00245 Drug_Central:333 KEGG COMPOUND:86-13-5 KEGG COMPOUND:C06846 KEGG DRUG:D07511 KEGG:C06846 KEGG:D07511 NIST Chemistry WebBook:86-13-5 Patent:US2595405 Wikipedia:Benzatropine (3-endo)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane Benzatropine chebi_ontology 3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane 3alpha-(diphenylmethoxy)tropane 3alpha-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane 3endo-benzhydryloxytropane Benztropine C21H25NO InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+ InChIKey=GIJXKZJWITVLHI-PMOLBWCYSA-N [H][C@]1(C[C@]2([H])CC[C@]([H])(C1)N2C)OC(c1ccccc1)c1ccccc1 benzatropina benzatropine benzatropinum benzhydryl 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ether tropine benzohydryl ether CHEBI:3048 Benztropine benzatropine +1 H3S InChI=1S/H2S/h1H2/p+1 RWSOTUBLDIXVET-UHFFFAOYSA-O 35.08982 34.99500 [H][S+]([H])[H] CAS:18155-21-0 Gmelin:307 sulfanium sulfonium trihydridosulfur(1+) chebi_ontology H3S(+) H3S+ [SH3](+) sulphonium CHEBI:30488 sulfonium The methanesulfonate salt of benzatropine. An acetylcholine receptor antagonist, it is used in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments. PMID: 26202243; PMID: 24841273 0 C22H29NO4S InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+; CPFJLLXFNPCTDW-BWSPSPBFSA-N 403.53500 403.18173 CS([O-])(=O)=O.[H][C@]1(C[C@]2([H])CC[C@]([H])(C1)[NH+]2C)OC(c1ccccc1)c1ccccc1 Beilstein:3826475 CAS:132-17-2 DrugBank:DB00245 KEGG:D00778 Patent:US2595405 (3-endo)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane methanesulfonate chebi_ontology (3-endo)-3-(diphenylmethoxy)-8-methyl-8-azoniabicyclo[3.2.1]octane methanesulfonate 3-diphenylmethoxytropane mesylate 3-diphenylmethoxytropane methanesulfonate 3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane mesylate 3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane methanesulfonate 3alpha-(diphenylmethoxy)tropane mesylate 3alpha-(diphenylmethoxy)tropane methanesulfonate 3endo-benzhydryloxytropane mesylate 3endo-benzhydryloxytropane methanesulphonate benzatropine methanesulfonate benztropine mesilate benztropine mesylate benztropine methanesulfonate tropine benzohydryl ether mesylate tropine benzohydryl ether methanesulphonate CHEBI:3049 benzatropine mesylate PMID: 32366720; PMID: 29305616 0 C37H40N2O6 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 DFOCUWZXJBAUSQ-URLMMPGGSA-N 608.725 608.28864 COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4 CAS:478-61-5 KEGG:C09357 KNApSAcK:C00001817 Berbamine chebi_ontology CHEBI:3063 Berbamine A compound comprising a benzene ring core carrying a carboxylic acid substituent. 0 C7H6O2 InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) WPYMKLBDIGXBTP-UHFFFAOYSA-N 122.12130 122.03678 OC(=O)c1ccccc1 CHEBI:22722 CHEBI:3029 CHEBI:41051 Beilstein:636131 CAS:65-85-0 DrugBank:DB03793 Drug_Central:4664 Gmelin:2946 HMDB:HMDB0001870 KEGG:C00180 KEGG:C00539 KEGG:D00038 KNApSAcK:C00000207 LINCS:LSM-37118 MetaCyc:BENZOATE PDBeChem:BEZ PMID:16728954 PMID:17439666 PMID:18314336 PPDB:1475 Reaxys:636131 Wikipedia:Benzoic_Acid YMDB:YMDB02301 BENZOIC ACID Benzoic acid benzoic acid chebi_ontology Aromatic carboxylic acid Benzenecarboxylic acid Benzeneformic acid Benzenemethanoic acid Benzoesaeure Dracylic acid E210 Phenylcarboxylic acid Phenylformic acid acide benzoique CHEBI:30746 benzoic acid The simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects. 0 CH2O2 InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) BDAGIHXWWSANSR-UHFFFAOYSA-N 46.02538 46.00548 [H]C(O)=O CHEBI:24082 CHEBI:42460 CHEBI:5145 BPDB:1749 Beilstein:1209246 CAS:64-18-6 DrugBank:DB01942 Gmelin:1008 HMDB:HMDB0000142 KEGG:C00058 KNApSAcK:C00001182 LIPID_MAPS_instance:LMFA01010040 MetaCyc:FORMATE PDBeChem:FMT PMID:12591956 PMID:14637377 PMID:15811469 PMID:16120414 PMID:16185830 PMID:16222862 PMID:16230297 PMID:16445901 PMID:16465784 PMID:18034701 PMID:18397576 PMID:22080171 PMID:22280475 PMID:22304812 PMID:22385261 PMID:22447125 PMID:22483350 PMID:22499553 PMID:22540994 PMID:22606986 PMID:22622393 PMID:3946945 PMID:7361809 Patent:CN101481304 Reaxys:1209246 Wikipedia:Formic_acid FORMIC ACID Formic acid formic acid chebi_ontology Acide formique Ameisensaeure H-COOH HCO2H HCOOH Methanoic acid aminic acid bilorin formylic acid hydrogen carboxylic acid methoic acid CHEBI:30751 formic acid A monohydroxybenzoate that is the conjugate base of salicylic acid. -1 C7H5O3 InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1 YGSDEFSMJLZEOE-UHFFFAOYSA-M 137.11280 137.02442 Oc1ccccc1C([O-])=O CHEBI:15061 CHEBI:26595 Beilstein:3605209 CAS:63-36-5 Gmelin:3417 KEGG:C00805 PMID:16669002 PMID:16934829 Reaxys:3605209 UM-BBD_compID:c0043 2-hydroxybenzoate Salicylate salicylate chebi_ontology 2-hydroxybenzoic acid ion(1-) o-hydroxybenzoate sal CHEBI:30762 salicylate A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group. 0 C3H6O2 InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) XBDQKXXYIPTUBI-UHFFFAOYSA-N 74.07850 74.03678 CCC(O)=O CHEBI:26304 CHEBI:45227 CHEBI:8476 Beilstein:506071 CAS:79-09-4 DrugBank:DB03766 Gmelin:1821 KEGG:C00163 KEGG:D02310 LIPID_MAPS_instance:LMFA01010003 PDBeChem:PPI PMID:15868474 PMID:1628870 PMID:16763906 PPDB:1341 Propionic acid propanoic acid propionic acid chebi_ontology CH3-CH2-COOH PA PROPANOIC ACID Propanoic acid Propionsaeure acide propanoique acide propionique carboxyethane ethanecarboxylic acid ethylformic acid metacetonic acid methylacetic acid propioic acid propoic acid pseudoacetic acid CHEBI:30768 propionic acid A straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group. 0 C4H8O2 InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) FERIUCNNQQJTOY-UHFFFAOYSA-N 88.10510 88.05243 CCCC(O)=O CHEBI:113450 CHEBI:22948 CHEBI:3234 CHEBI:41208 Beilstein:906770 CAS:107-92-6 DrugBank:DB03568 Gmelin:26242 HMDB:HMDB0000039 KEGG:C00246 KNApSAcK:C00001180 LIPID_MAPS_instance:LMFA01010004 MetaCyc:BUTYRIC_ACID PDBeChem:BUA PMID:10736622 PMID:10956204 PMID:11201044 PMID:11208715 PMID:11238216 PMID:11305323 PMID:12068484 PMID:13678314 PMID:14962641 PMID:1542095 PMID:15809727 PMID:15810631 PMID:15938880 PMID:19318247 PMID:19366864 PMID:19703412 PMID:21699495 PMID:22038864 PMID:22194341 PMID:22322557 PMID:22339023 PMID:22466881 Reaxys:906770 Wikipedia:Butyric_acid Butyric acid butanoic acid butyric acid chebi_ontology 1-butanoic acid 1-butyric acid 1-propanecarboxylic acid 4:0 BUTANOIC ACID Butanoate Butanoic acid Buttersaeure C4:0 CH3-[CH2]2-COOH acide butanoique acide butyrique butanic acid butoic acid ethylacetic acid n-butanoic acid n-butyric acid propanecarboxylic acid propylformic acid CHEBI:30772 butyric acid A C6, straight-chain saturated fatty acid. 0 C6H12O2 InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) FUZZWVXGSFPDMH-UHFFFAOYSA-N 116.15830 116.08373 CCCCCC(O)=O CHEBI:24571 CHEBI:40213 CHEBI:5702 Beilstein:773837 CAS:142-62-1 ECMDB:ECMDB21229 Gmelin:185066 HMDB:HMDB0000535 KEGG:C01585 KNApSAcK:C00001218 LIPID_MAPS_instance:LMFA01010006 MetaCyc:HEXANOATE PDBeChem:6NA PMID:10685018 PMID:1556177 PMID:24357269 PMID:24924750 Reaxys:773837 Wikipedia:Hexanoic_acid YMDB:YMDB01424 HEXANOIC ACID Hexanoic acid hexanoic acid chebi_ontology 1-hexanoic acid 1-pentanecarboxylic acid 6:0 C6:0 CH3-[CH2]4-COOH Hexanoate Hexylic acid Pentanecarboxylic acid butylacetic acid caproic acid capronic acid hexoic acid n-Caproic acid n-hexanoic acid n-hexoic acid n-hexylic acid pentiformic acid pentylformic acid CHEBI:30776 hexanoic acid A C18, long straight-chain monounsaturated fatty acid anion; and the conjugate base of oleic acid, arising from deprotonation of the carboxylic acid group. -1 C18H33O2 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9- ZQPPMHVWECSIRJ-KTKRTIGZSA-M 281.45342 281.24860 CCCCCCCC\C=C/CCCCCCCC([O-])=O CHEBI:14684 CHEBI:25663 Beilstein:1913148 CAS:115-06-0 Gmelin:344067 PMID:12429352 Reaxys:1913148 (9Z)-octadec-9-enoate chebi_ontology (9Z)-octadecenoate (Z)-9-octadecenoic acid, ion(1-) Oleat cis-9-octadecenoate oleic acid anion CHEBI:30823 oleate A compound in which a hydroxy group, -OH, is attached to a saturated carbon atom. 0 HOR 17.007 17.00274 O[*] CHEBI:13804 CHEBI:22288 CHEBI:2553 KEGG COMPOUND:C00069 KEGG:C00069 Alcohol alcohols chebi_ontology CHOR3 HOR OC([*])([*])[*] an alcohol CHEBI:30879 alcohol 0 C2H7N5 InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7) XNCOSPRUTUOJCJ-UHFFFAOYSA-N 101.11068 101.07015 NC(=N)NC(N)=N Beilstein:507183 CAS:56-03-1 Gmelin:240093 KEGG:C07672 1,2,3-triimidodicarbonic diamide Biguanide biguanide chebi_ontology H2N-C(=NH)-NH-C(=NH)-NH2 Hbig imidodicarbonimidic diamide CHEBI:3095 biguanide A short-chain fatty acid anion that is the conjugate base of valeric acid; present in ester form as component of many steroid-based pharmaceuticals. -1 C5H9O2 InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1 NQPDZGIKBAWPEJ-UHFFFAOYSA-M 101.12376 101.06080 CCCCC([O-])=O CHEBI:14751 CHEBI:25890 Beilstein:3903735 CAS:10023-74-2 Gmelin:325619 PMID:17314444 PMID:18783570 Reaxys:3903735 pentanoate chebi_ontology CH3-[CH2]3-COO(-) n-propylacetate pentanoate pentanoic acid, ion(1-) CHEBI:31011 valerate PMID: 32366720 https://www.drugbank.ca/drugs/DB01410 0 C32H44O7 InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1 LUKZNWIVRBCLON-GXOBDPJESA-N 540.689 540.30870 C(COC(C(C)C)=O)(=O)[C@]12[C@]3(C)[C@@](C[C@]1(O[C@H](O2)C4CCCCC4)[H])([C@]5([C@]([C@H](C3)O)([C@]6(C)C(CC5)=CC(C=C6)=O)[H])[H])[H] CAS:126544-47-6 Drug_Central:633 KEGG:D01703 Ciclesonide chebi_ontology alvesco omnaris CHEBI:31397 Ciclesonide A 2'-deoxycytidine hydrochloriode having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine hydrochloride is used in the treatment of various carcinomas, including non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. PMID: 24841273 0 C9H11F2N3O4.HCl C9H12ClF2N3O4 InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1 OKKDEIYWILRZIA-OSZBKLCCSA-N 299.65900 299.04844 [H+].[Cl-].Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 Beilstein:5386970 CAS:122111-03-9 DrugBank:DB00441 KEGG:D01155 2'-deoxy-2',2'-difluorocytidine hydrochloride chebi_ontology 2',2'-Difluorodeoxycytidine monohydrochloride 2'-Deoxy-2',2'-difluorocytidine monohydrochloride Gemcitabine HCl CHEBI:31647 gemcitabine hydrochloride A terpene ketone in which a (9E,13E)-geranylgernayl group is bonded to one of the alpha-methyls of acetone (it is a mixture of 5E- and 5Z-geoisomers in a 3:2 ratio). PMID: 30711575 0 C23H38O InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17? HUCXKZBETONXFO-AJDZVAQLSA-N 330.54720 330.29227 CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(C)=CCCC(C)=O CAS:6809-52-5 Drug_Central:2596 KEGG:C13297 KEGG:D01827 PMID:21645219 PMID:22004457 PMID:22548767 PMID:23229517 PMID:23289389 PMID:23684147 PMID:23792203 PMID:23942364 PMID:24008351 PMID:24098472 PMID:24531083 PMID:24573719 PMID:24582814 PMID:24631258 PMID:24633659 PMID:24695789 PMID:24737026 Reaxys:8717724 (9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one chebi_ontology Geranylgeranylacetone Selbex teprenona teprenone teprenonum CHEBI:31649 teprenone A methanesulfonate (mesylate) salt that is the monomesylate salt of imatinib. Used for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. PMID: 24841273 0 C29H31N7O.CH4O3S C30H35N7O4S InChI=1S/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4) YLMAHDNUQAMNNX-UHFFFAOYSA-N 589.70968 589.24712 CS(O)(=O)=O.CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1 Beilstein:10229624 CAS:220127-57-1 DrugBank:DB00619 HMDB:HMDB0014757 KEGG:D01441 PMID:12047970 PMID:12616857 PMID:12669406 PMID:12975485 PMID:14760091 PMID:15059881 PMID:15161340 PMID:15206509 PMID:15250677 PMID:15601563 PMID:15727903 PMID:16570351 PMID:16805961 PMID:16835496 PMID:17212133 PMID:18422477 PMID:19073506 PMID:19258052 PMID:19508953 PMID:19542718 PMID:19568828 PMID:21084823 PMID:21333826 PMID:23462796 Patent:RU2365587 Patent:WO2004106326 Patent:WO2011161689 Patent:WO9903854 Reaxys:10229624 4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide methanesulfonate chebi_ontology Gleevec Glivec imatinib mesilate imatinib mesylate imatinib methansulfonate imatinib monomesylate CHEBI:31690 imatinib methanesulfonate A dicarboxylic acid diamide that is amphetamine is substituted on nitrogen by a (2,6-dimethylphenoxy)acetyl group and on the carbon alpha- to nitrogen by a (1S,3S)-1-hydroxy-3-{[(2S)-3-methyl-2-(2-oxotetrahydropyrimidin-1-yl)butanoyl]amino}-4-phenylbutyl group. An antiretroviral of the protease inhibitor class, it is used against HIV infections as a fixed-dose combination with another protease inhibitor, ritonavir. PMID: 26198719; PMID: 27344959; PMID: 26198719; PMID: 27344959; PMID: 14985565 PMID: 27344959; PMID: 26868298; PMID: 16837072 0 C37H48N4O5 InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1 KJHKTHWMRKYKJE-SUGCFTRWSA-N 628.80080 628.36247 CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 CAS:192725-17-0 DrugBank:DB01601 Drug_Central:1601 HMDB:HMDB0015539 KEGG:C12871 KEGG:D01425 LINCS:LSM-6027 PDBeChem:AB1 PMID:24014186 PMID:24518130 PMID:24566184 PMID:24805184 PMID:24906762 PMID:24958908 PMID:25120613 Reaxys:9309881 (2S)-N-[(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide Lopinavir chebi_ontology CHEBI:31781 lopinavir PMID: 32020029 0 C19H19N5O2.2CH3O3S 539.585 539.11445 KEGG:D01670 chebi_ontology 6-Amidino-2-naphthyl 4-guanidinobenzoate dimethanesulfonate Futhan Nafamostat mesilate Nafamostat mesylate (TN) CHEBI:31890 nafamostat methanesulfonate PMID: 32366720 0 C30H42O8 InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1 MYEJFUXQJGHEQK-ALRJYLEOSA-N 530.651 530.28797 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C6=COC(=O)C=C6)[C@H](O)[C@H](O)[C@H]1O CAS:466-06-8 Drug_Central:2313 KEGG:D01379 Proscillaridin chebi_ontology caradrin cardiovite desglucotransvaaline procardin proscillaridin A scillacrist CHEBI:32065 Proscillaridin The simplest member of the class of salicylamides derived from salicylic acid. 0 C7H7NO2 InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) SKZKKFZAGNVIMN-UHFFFAOYSA-N 137.13600 137.04768 NC(=O)c1ccccc1O Beilstein:742439 CAS:65-45-2 DrugBank:DB08797 Drug_Central:2415 Gmelin:142521 KEGG:D01811 PDBeChem:OHB PMID:14729655 PMID:1650428 PMID:22530891 Reaxys:742439 Wikipedia:Salicylamide 2-hydroxybenzamide chebi_ontology 2-Carbamoylphenol 2-Carboxamidophenol 2-Hydroxybenzamide OHB Salicylic Acid amide o-Hydroxybenzamide salicilamida salicylamide salicylamidum CHEBI:32114 salicylamide PMID: 24841273 0 C22H29N3S2.(C4H4O4)2 C22H29N3S2.C8H8O8 C30H37N3O8S2 InChI=1S/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1- RVBRTNPNFYFDMZ-SPIKMXEPSA-N 631.76220 631.20221 [H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1 Beilstein:3864479 CAS:1179-69-7 DrugBank:DB00372 KEGG:D01130 2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine di[(2Z)-but-2-enedioate] chebi_ontology 10H-Phenothiazine, 2-(ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)-, (Z)-2-butenedioate (1:2) 2-(Ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleate 2-Ethylmercapto-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine dimaleate Thiethylperazine dimaleate Tietylperazine maleate Torecan CHEBI:32216 thiethylperazine maleate An alpha-amino-acid anion that is the conjugate base of alanine, arising from deprotonation of the carboxy group. -1 C3H6NO2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1 QNAYBMKLOCPYGJ-UHFFFAOYSA-M 88.08528 88.04040 CC(N)C([O-])=O Beilstein:3903719 Gmelin:101040 2-aminopropanoate alaninate chebi_ontology alanine anion CHEBI:32439 alaninate An alpha-amino-acid cation that is the conjugate acid of alanine. +1 C3H8NO2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1 QNAYBMKLOCPYGJ-UHFFFAOYSA-O 90.10116 90.05495 CC([NH3+])C(O)=O Gmelin:362663 1-carboxyethanaminium alaninium chebi_ontology alanine cation CHEBI:32440 alaninium The L-enantiomer of cysteinate(1-). -1 C3H6NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1 XUJNEKJLAYXESH-REOHCLBHSA-M 120.15128 120.01247 N[C@@H](CS)C([O-])=O Beilstein:4128886 Gmelin:325857 Reaxys:4128886 L-cysteinate(1-) hydrogen L-cysteinate chebi_ontology (2R)-2-amino-3-mercaptopropanoate (2R)-2-amino-3-sulfanylpropanoate L-cysteine anion L-cysteine monoanion CHEBI:32442 L-cysteinate(1-) The L-enantiomer of cysteinate(2-). -2 C3H5NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1 XUJNEKJLAYXESH-REOHCLBHSA-L 119.14334 119.00520 N[C@@H](C[S-])C([O-])=O Beilstein:5921923 Gmelin:325856 Reaxys:5921923 L-cysteinate L-cysteinate(2-) chebi_ontology (2R)-2-amino-3-sulfidopropanoate L-cysteine dianion CHEBI:32443 L-cysteinate(2-) The L-enantiomer of cysteinium. +1 C3H8NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1 XUJNEKJLAYXESH-REOHCLBHSA-O 122.16716 122.02703 [NH3+][C@@H](CS)C(O)=O Gmelin:325860 L-cysteinium chebi_ontology (1R)-1-carboxy-2-mercaptoethanaminium (1R)-1-carboxy-2-sulfanylethanaminium L-cysteine cation L-cysteinium(1+) CHEBI:32445 L-cysteinium The D-enantiomer of cysteinate(1-). -1 C3H6NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m1/s1 XUJNEKJLAYXESH-UWTATZPHSA-M 120.15128 120.01247 N[C@H](CS)C([O-])=O Gmelin:1006156 D-cysteinate(1-) hydrogen D-cysteinate chebi_ontology (2S)-2-amino-3-mercaptopropanoate (2S)-2-amino-3-sulfanylpropanoate D-cysteine monoanion CHEBI:32449 D-cysteinate(1-) The D-enantiomer of cysteinate(2-). -2 C3H5NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m1/s1 XUJNEKJLAYXESH-UWTATZPHSA-L 119.14334 119.00520 N[C@H](C[S-])C([O-])=O Gmelin:1342792 D-cysteinate D-cysteinate(2-) chebi_ontology (2S)-2-amino-3-sulfidopropanoate D-cysteine dianion CHEBI:32450 D-cysteinate(2-) The D-enantiomer of cysteinium. +1 C3H8NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1 XUJNEKJLAYXESH-UWTATZPHSA-O 122.16716 122.02703 [NH3+][C@H](CS)C(O)=O Gmelin:363237 D-cysteinium chebi_ontology (1S)-1-carboxy-2-mercaptoethanaminium (1S)-1-carboxy-2-sulfanylethanaminium D-cysteine cation CHEBI:32451 D-cysteinium A sulfur-containing amino-acid anion that is the conjugate base of cysteine, obtained by deprotonation of the carboxy group. -1 C3H6NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1 XUJNEKJLAYXESH-UHFFFAOYSA-M 120.15128 120.01247 NC(CS)C([O-])=O Beilstein:4128885 Gmelin:363235 Reaxys:4128885 cysteinate(1-) hydrogen cysteinate chebi_ontology 2-amino-3-mercaptopropanoate 2-amino-3-sulfanylpropanoate cys(-) cysteine monoanion CHEBI:32456 cysteinate(1-) -2 C3H5NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2 XUJNEKJLAYXESH-UHFFFAOYSA-L 119.14334 119.00520 NC(C[S-])C([O-])=O Gmelin:49990 cysteinate cysteinate(2-) chebi_ontology 2-amino-3-sulfidopropanoate cysteine dianion CHEBI:32457 cysteinate(2-) +1 C3H8NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1 XUJNEKJLAYXESH-UHFFFAOYSA-O 122.16716 122.02703 [NH3+]C(CS)C(O)=O Gmelin:325859 1-carboxy-2-sulfanylethanaminium cysteinium chebi_ontology 1-carboxy-2-mercaptoethanaminium H2cys(+) cysteine cation CHEBI:32458 cysteinium An optically active form of phenylalaninate having L-configuration. -1 C9H10NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m0/s1 COLNVLDHVKWLRT-QMMMGPOBSA-M 164.18120 164.07170 N[C@@H](Cc1ccccc1)C([O-])=O Beilstein:4136718 Gmelin:329084 PMID:21956539 Reaxys:4136718 L-phenylalaninate chebi_ontology (2S)-2-amino-3-phenylpropanoate L-phenylalanine anion CHEBI:32486 L-phenylalaninate An optically active form of phenylalaninium having L-configuration. +1 C9H12NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m0/s1 COLNVLDHVKWLRT-QMMMGPOBSA-O 166.19710 166.08626 [NH3+][C@@H](Cc1ccccc1)C(O)=O PMID:21956539 L-phenylalaninium chebi_ontology (1S)-1-carboxy-2-phenylethanaminium L-phenylalanine cation CHEBI:32487 L-phenylalaninium The D-enantiomer of phenylalaninate. -1 C9H10NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m1/s1 COLNVLDHVKWLRT-MRVPVSSYSA-M 164.18120 164.07170 N[C@H](Cc1ccccc1)C([O-])=O Beilstein:5740552 Gmelin:746993 D-phenylalaninate chebi_ontology (2R)-2-amino-3-phenylpropanoate D-phenylalanine anion CHEBI:32494 D-phenylalaninate An optically active form of phenylalaninium having D-configuration. +1 C9H12NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m1/s1 COLNVLDHVKWLRT-MRVPVSSYSA-O 166.19710 166.08626 [NH3+][C@H](Cc1ccccc1)C(O)=O D-phenylalaninium chebi_ontology (1R)-1-carboxy-2-phenylethanaminium D-phenylalanine cation CHEBI:32495 D-phenylalaninium An aromatic amino-acid anion that is the conjugate base of phenylalanine, arising from deprotonation of the carboxy group. -1 C9H10NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1 COLNVLDHVKWLRT-UHFFFAOYSA-M 164.18120 164.07170 NC(Cc1ccccc1)C([O-])=O Gmelin:329083 phenylalaninate chebi_ontology 2-amino-3-phenylpropanoate phenylalanine anion CHEBI:32504 phenylalaninate An alpha-amino-acid cation that is the conjugate acid of phenylalanine, arising from protonation of the amino group. +1 C9H12NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1 COLNVLDHVKWLRT-UHFFFAOYSA-O 166.19710 166.08626 [NH3+]C(Cc1ccccc1)C(O)=O phenylalaninium chebi_ontology 1-carboxy-2-phenylethanaminium phenylalanine cation CHEBI:32505 phenylalaninium An alpha-amino-acid cation that is the conjugate acid of glycine, arising from protonation of the amino. +1 C2H6NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p+1 DHMQDGOQFOQNFH-UHFFFAOYSA-O 76.07458 76.03930 [NH3+]CC(O)=O Gmelin:323509 glycinium chebi_ontology H2gly(+) NH3(+)-CH2-COOH carboxymethanaminium glycine cation CHEBI:32507 glycinium An alpha-amino-acid anion that is the conjugate base of glycine, arising from deprotonation of the carboxy group. -1 C2H4NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p-1 DHMQDGOQFOQNFH-UHFFFAOYSA-M 74.05870 74.02475 NCC([O-])=O Beilstein:1852023 Gmelin:81890 Reaxys:1852023 UM-BBD_compID:c0559 glycinate chebi_ontology H2N-CH2-COO(-) aminoacetate gly(-) glycine anion CHEBI:32508 glycinate -1 C6H8N3O2 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1 HNDVDQJCIGZPNO-UHFFFAOYSA-M 154.14660 154.06220 NC(Cc1c[nH]cn1)C([O-])=O Beilstein:3959092 Gmelin:364417 histidinate(1-) hydrogen histidinate chebi_ontology 2-amino-3-(1H-imidazol-4-yl)propanoate histidine anion CHEBI:32529 histidinate(1-) -2 C6H7N3O2 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2 TWRZMXZXJKNOLO-UHFFFAOYSA-L 153.13880 153.05492 NC(Cc1c[n-]cn1)C([O-])=O histidinate histidinate(2-) chebi_ontology 2-amino-3-imidazol-1-id-4-ylpropanoate histidine dianion CHEBI:32530 histidinate(2-) +1 C6H10N3O2 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1 HNDVDQJCIGZPNO-UHFFFAOYSA-O 156.16262 156.07675 [NH3+]C(Cc1c[nH]c[nH+]1)C([O-])=O histidinium histidinium(1+) chebi_ontology 2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate histidine monocation CHEBI:32531 histidinium(1+) +2 C6H11N3O2 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2 HNDVDQJCIGZPNO-UHFFFAOYSA-P 157.17056 157.08403 [NH3+]C(Cc1c[nH]c[nH+]1)C(O)=O Gmelin:1151904 histidinediium histidinium(2+) chebi_ontology 4-(2-ammonio-2-carboxyethyl)-1H-imidazol-3-ium histidine dication CHEBI:32532 histidinium(2+) An optically active form of lysinate having L-configuration. -1 C6H13N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-M 145.17970 145.09825 NCCCC[C@H](N)C([O-])=O Beilstein:4383108 Gmelin:327969 Reaxys:4383108 L-lysinate chebi_ontology (2S)-2,6-diaminohexanoate L-lysinate(1-) L-lysine anion CHEBI:32550 L-lysinate An optically active form of lysinium having L-configuration. +1 C6H15N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-O 147.19558 147.11280 [NH3+]CCCC[C@H]([NH3+])C([O-])=O Gmelin:1149956 MetaCyc:LYS L-lysinium L-lysinium(1+) chebi_ontology (2S)-2,6-diammoniohexanoate L-lysine L-lysine monocation CHEBI:32551 L-lysinium(1+) The L-enantiomer of lysinium(2+). +2 C6H16N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-P 148.20352 148.12008 [NH3+]CCCC[C@H]([NH3+])C(O)=O Gmelin:1068715 L-lysinediium L-lysinium(2+) chebi_ontology (1S)-1-carboxypentane-1,5-diaminium L-lysine dication CHEBI:32552 L-lysinium(2+) An optically active form of lysinate having D-configuration. -1 C6H13N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m1/s1 KDXKERNSBIXSRK-RXMQYKEDSA-M 145.17970 145.09825 NCCCC[C@@H](N)C([O-])=O Gmelin:1484324 D-lysinate chebi_ontology (2R)-2,6-diaminohexanoate D-lysinate(1-) D-lysine anion CHEBI:32556 D-lysinate An optically active form of lysinium having D-configuration. +1 C6H15N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1 KDXKERNSBIXSRK-RXMQYKEDSA-O 147.19558 147.11280 [NH3+]CCCC[C@@H]([NH3+])C([O-])=O D-lysinium D-lysinium(1+) chebi_ontology (2R)-2,6-diammoniohexanoate D-lysine D-lysine monocation CHEBI:32557 D-lysinium(1+) The D-enantiomer of lysinium(2+). +2 C6H16N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m1/s1 KDXKERNSBIXSRK-RXMQYKEDSA-P 148.20352 148.12008 [NH3+]CCCC[C@@H]([NH3+])C(O)=O D-lysinediium D-lysinium(2+) chebi_ontology (1R)-1-carboxypentane-1,5-diaminium D-lysine dication CHEBI:32558 D-lysinium(2+) An alpha-amino-acid anion that is the conjugate base of lysine, arising from deprotonation of the carboxy group. -1 C6H13N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1 KDXKERNSBIXSRK-UHFFFAOYSA-M 145.17970 145.09825 NCCCCC(N)C([O-])=O Gmelin:815095 lysinate chebi_ontology 2,6-diaminohexanoate lys(-) lysinate(1-) lysine anion CHEBI:32563 lysinate An alpha-amino-acid cation that is the conjugate acid of lysine, having two cationic amino groups and an anionic carboxy group. +1 C6H15N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1 KDXKERNSBIXSRK-UHFFFAOYSA-O 147.19558 147.11280 [NH3+]CCCCC([NH3+])C([O-])=O lysinium lysinium(1+) chebi_ontology 2,6-diammoniohexanoate lysine monocation CHEBI:32564 lysinium(1+) An alpha-amino-acid cation obtained by protonation of both amino groups of lysine. +2 C6H16N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2 KDXKERNSBIXSRK-UHFFFAOYSA-P 148.20352 148.12008 [NH3+]CCCCC([NH3+])C(O)=O lysinediium lysinium(2+) chebi_ontology 1-carboxypentane-1,5-diaminium lysine dication CHEBI:32565 lysinium(2+) 0 C6H12N2O 128.17236 128.09496 C(C(C(*)=O)N*)CCCN lysine residue chebi_ontology lysine base residue lysyl CHEBI:32568 lysine residue +1 C6H13N2O 129.18030 129.10279 C(C(C(*)=O)N*)CCC[NH3+] lysinium residue chebi_ontology CHEBI:32579 lysinium residue An acene that consists of four ortho-fused benzene rings in a rectilinear arrangement. 0 C18H12 InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H IFLREYGFSNHWGE-UHFFFAOYSA-N 228.28788 228.09390 c1ccc2cc3cc4ccccc4cc3cc2c1 Beilstein:1909299 CAS:92-24-0 Gmelin:306993 PMID:11493061 PMID:24655187 Reaxys:1909299 Wikipedia:Tetracene tetracene chebi_ontology 2,3-benzanthracene benz[b]anthracene naphthacene CHEBI:32600 tetracene Gmelin:101585 isoleucinate chebi_ontology ile(-) isoleucine anion rel-(2R,3R)-2-amino-3-methylpentanoate CHEBI:32612 isoleucinate Gmelin:1651827 isoleucinium chebi_ontology H2ile(+) isoleucine cation rel-(1R,2R)-1-carboxy-2-methylbutan-1-aminium CHEBI:32613 isoleucinium The L-enantiomer of leucinate. -1 C6H12NO2 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1 ROHFNLRQFUQHCH-YFKPBYRVSA-M 130.16502 130.08735 CC(C)C[C@H](N)C([O-])=O Beilstein:3537983 Gmelin:326784 L-leucinate chebi_ontology (2S)-2-amino-4-methylpentanoate L-leucine anion CHEBI:32619 L-leucinate The L-enantiomer of leucinium. +1 C6H14NO2 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m0/s1 ROHFNLRQFUQHCH-YFKPBYRVSA-O 132.18090 132.10191 CC(C)C[C@H]([NH3+])C(O)=O L-leucinium chebi_ontology (1S)-1-carboxy-3-methylbutan-1-aminium L-leucine cation CHEBI:32620 L-leucinium The D-enantiomer of leucinate. -1 C6H12NO2 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1 ROHFNLRQFUQHCH-RXMQYKEDSA-M 130.16502 130.08735 CC(C)C[C@@H](N)C([O-])=O Gmelin:533394 D-leucinate chebi_ontology (2R)-2-amino-4-methylpentanoate D-leucine anion CHEBI:32623 D-leucinate The D-enantiomer of leucinium. +1 C6H14NO2 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m1/s1 ROHFNLRQFUQHCH-RXMQYKEDSA-O 132.18090 132.10191 CC(C)C[C@@H]([NH3+])C(O)=O Gmelin:363610 D-leucinium chebi_ontology (1R)-1-carboxy-3-methylbutan-1-aminium D-leucine cation CHEBI:32624 D-leucinium An alpha-amino-acid anion that is the conjugate base of leucine, arising from deprotonation of the carboxy group. -1 C6H12NO2 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1 ROHFNLRQFUQHCH-UHFFFAOYSA-M 130.16502 130.08735 CC(C)CC(N)C([O-])=O Reaxys:5245805 leucinate chebi_ontology 2-amino-4-methylpentanoate leu(-) leucine anion CHEBI:32627 leucinate An alpha-amino-acid cation that is the conjugate acid of leucine, arising from protonation of the amino group. +1 C6H14NO2 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1 ROHFNLRQFUQHCH-UHFFFAOYSA-O 132.18090 132.10191 CC(C)CC([NH3+])C(O)=O Gmelin:1651836 leucinium chebi_ontology 1-carboxy-3-methylbutan-1-aminium H2leu(+) leucine cation CHEBI:32628 leucinium The L-enantiomer of methioninate. -1 C5H10NO2S InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m0/s1 FFEARJCKVFRZRR-BYPYZUCNSA-M 148.20444 148.04377 CSCC[C@H](N)C([O-])=O Beilstein:4740675 Gmelin:326566 Reaxys:4740675 L-methioninate chebi_ontology (2S)-2-amino-4-(methylsulfanyl)butanoate L-methionine anion CHEBI:32631 L-methioninate The L-enantiomer of methioninium. +1 C5H12NO2S InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m0/s1 FFEARJCKVFRZRR-BYPYZUCNSA-O 150.22032 150.05833 CSCC[C@H]([NH3+])C(O)=O Gmelin:1568767 L-methioninium chebi_ontology (1S)-1-carboxy-3-(methylsulfanyl)propan-1-aminium L-methionine cation CHEBI:32632 L-methioninium The D-enantiomer of methioninate. -1 C5H10NO2S InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m1/s1 FFEARJCKVFRZRR-SCSAIBSYSA-M 148.20444 148.04377 CSCC[C@@H](N)C([O-])=O Gmelin:720123 D-methioninate chebi_ontology (2R)-2-amino-4-(methylsulfanyl)butanoate D-methionine anion CHEBI:32637 D-methioninate The D-enantiomer of methioninium. +1 C5H12NO2S InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m1/s1 FFEARJCKVFRZRR-SCSAIBSYSA-O 150.22032 150.05833 CSCC[C@@H]([NH3+])C(O)=O D-methioninium chebi_ontology (1R)-1-carboxy-3-(methylsulfanyl)propan-1-aminium D-methionine cation CHEBI:32638 D-methioninium A sulfur-containing amino-acid anion that is the conjugate base of methionine, arising from deprotonation of the carboxy group. -1 C5H10NO2S InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1 FFEARJCKVFRZRR-UHFFFAOYSA-M 148.20444 148.04377 CSCCC(N)C([O-])=O Beilstein:3937270 Gmelin:326565 Reaxys:3937270 methioninate chebi_ontology 2-amino-4-(methylsulfanyl)butanoate met(-) methionine anion CHEBI:32644 methioninate A sulfur-containing amino-acid anion that is the conjugate acid of methionine, arising from protonation of the amino group. +1 C5H12NO2S InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1 FFEARJCKVFRZRR-UHFFFAOYSA-O 150.22032 150.05833 CSCCC([NH3+])C(O)=O Gmelin:326567 methioninium chebi_ontology 1-carboxy-3-(methylsulfanyl)propan-1-aminium H2met(+) methionine cation CHEBI:32646 methioninium An optically active form of asparaginate having L-configuration. -1 C4H7N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m0/s1 DCXYFEDJOCDNAF-REOHCLBHSA-M 131.11006 131.04622 N[C@@H](CC(N)=O)C([O-])=O Beilstein:6115348 Gmelin:327371 HMDB:HMDB0000168 Reaxys:6115348 L-asparaginate chebi_ontology (2S)-2,4-diamino-4-oxobutanoate L-asparagine anion CHEBI:32650 L-asparaginate +1 C4H9N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m0/s1 DCXYFEDJOCDNAF-REOHCLBHSA-O 133.12594 133.06077 NC(=O)C[C@H]([NH3+])C(O)=O L-asparaginium chebi_ontology (1S)-3-amino-1-carboxy-3-oxopropan-1-aminium L-asparagine cation CHEBI:32651 L-asparaginium -1 C4H7N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m1/s1 DCXYFEDJOCDNAF-UWTATZPHSA-M 131.11006 131.04622 N[C@H](CC(N)=O)C([O-])=O Gmelin:533547 D-asparaginate chebi_ontology (2R)-2,4-diamino-4-oxobutanoate D-asparagine anion CHEBI:32656 D-asparaginate +1 C4H9N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m1/s1 DCXYFEDJOCDNAF-UWTATZPHSA-O 133.12594 133.06077 NC(=O)C[C@@H]([NH3+])C(O)=O D-asparaginium chebi_ontology (1R)-3-amino-1-carboxy-3-oxopropan-1-aminium D-asparagine cation CHEBI:32657 D-asparaginium An alpha-amino-acid anion that is the conjugate base of asparagine, arising from deprotonation of the carboxy group. -1 C4H7N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1 DCXYFEDJOCDNAF-UHFFFAOYSA-M 131.11006 131.04622 NC(CC(N)=O)C([O-])=O Gmelin:327370 asparaginate chebi_ontology 2,4-diamino-4-oxobutanoate asp(-) asparagine anion CHEBI:32660 asparaginate +1 C4H9N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1 DCXYFEDJOCDNAF-UHFFFAOYSA-O 133.12594 133.06077 NC(=O)CC([NH3+])C(O)=O asparaginium chebi_ontology 3-amino-1-carboxy-3-oxopropan-1-aminium H2asp(+) asparagine cation CHEBI:32661 asparaginium An alpha-amino-acid anion that is the conjugate base of glutamine, arising from deprotonation of the carboxy group. -1 C5H9N2O3 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1 ZDXPYRJPNDTMRX-UHFFFAOYSA-M 145.13664 145.06187 NC(CCC(N)=O)C([O-])=O Gmelin:464703 glutaminate chebi_ontology 2,5-diamino-5-oxopentanoate gln(-) glutamine anion CHEBI:32678 glutaminate An alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group. +1 C5H11N2O3 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1 ZDXPYRJPNDTMRX-UHFFFAOYSA-O 147.15252 147.07642 NC(=O)CCC([NH3+])C(O)=O glutaminium chebi_ontology 4-amino-1-carboxy-4-oxobutan-1-aminium H2gln(+) glutamine cation CHEBI:32679 glutaminium -1 C6H13N4O2 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1 ODKSFYDXXFIFQN-UHFFFAOYSA-M 173.19318 173.10440 NC(CCCNC(N)=N)C([O-])=O Gmelin:603497 argininate chebi_ontology 2-amino-5-(carbamimidamido)pentanoate 2-amino-5-guanidinopentanoate arg(-) arginine anion CHEBI:32695 argininate +1 C6H15N4O2 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1 ODKSFYDXXFIFQN-UHFFFAOYSA-O 175.20906 175.11895 NC(=[NH2+])NCCCC([NH3+])C([O-])=O Gmelin:1345599 argininium argininium(1+) chebi_ontology 2-ammonio-5-guanidiniopentanoate H2arg(+) arginine arginine monocation CHEBI:32696 argininium(1+) +2 C6H16N4O2 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2 ODKSFYDXXFIFQN-UHFFFAOYSA-P 176.21700 176.12623 NC(=[NH2+])NCCCC([NH3+])C(O)=O argininediium argininium(2+) chebi_ontology (1-carboxy-4-guanidiniobutyl)ammonium H3arg(2+) arginine dication CHEBI:32697 argininium(2+) An alpha-amino-acid anion that is the conjugate base of tryptophan, arising from deprotonation of the carboxy group. -1 C11H11N2O2 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1 QIVBCDIJIAJPQS-UHFFFAOYSA-M 203.21732 203.08260 NC(Cc1c[nH]c2ccccc12)C([O-])=O Beilstein:4144997 Gmelin:331342 Reaxys:4144998 tryptophanate chebi_ontology 2-amino-3-(1H-indol-3-yl)propanoate trp(-) tryptophan anion CHEBI:32727 tryptophanate An alpha-amino-acid cation that is the conjugate acid of tryptophan, arising from protonation of the alpha-amino group. +1 C11H13N2O2 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1 QIVBCDIJIAJPQS-UHFFFAOYSA-O 205.23320 205.09715 [NH3+]C(Cc1c[nH]c2ccccc12)C(O)=O tryptophanium chebi_ontology 1-carboxy-2-(1H-indol-3-yl)ethanaminium Htrp(+) tryptophan cation CHEBI:32728 tryptophanium An optically active form of tyrosinate having L-configuration. -1 C9H10NO3 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m0/s1 OUYCCCASQSFEME-QMMMGPOBSA-M 180.18064 180.06662 N[C@@H](Cc1ccc(O)cc1)C([O-])=O Beilstein:4784244 Gmelin:329373 Reaxys:4784244 L-tyrosinate(1-) hydrogen L-tyrosinate chebi_ontology (2S)-2-amino-3-(4-hydroxyphenyl)propanoate L-tyrosine anion L-tyrosine monoanion CHEBI:32760 L-tyrosinate(1-) The L-enantiomer of tyrosinate(2-). -2 C9H9NO3 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/t8-/m0/s1 OUYCCCASQSFEME-QMMMGPOBSA-L 179.17270 179.05934 N[C@@H](Cc1ccc([O-])cc1)C([O-])=O Beilstein:5339596 Gmelin:364975 Reaxys:5339596 L-tyrosinate L-tyrosinate(2-) chebi_ontology (2S)-2-amino-3-(4-oxidophenyl)propanoate L-tyrosine dianion CHEBI:32761 L-tyrosinate(2-) An optically active form of tyrosinium having L-configuration. +1 C9H12NO3 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m0/s1 OUYCCCASQSFEME-QMMMGPOBSA-O 182.19652 182.08117 [NH3+][C@@H](Cc1ccc(O)cc1)C(O)=O Gmelin:1150138 L-tyrosinium chebi_ontology (1S)-1-carboxy-2-(4-hydroxyphenyl)ethanaminium L-tyrosine cation CHEBI:32762 L-tyrosinium An optically active form of tyrosinate(1-) having D-configuration. -1 C9H10NO3 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m1/s1 OUYCCCASQSFEME-MRVPVSSYSA-M 180.18064 180.06662 N[C@H](Cc1ccc(O)cc1)C([O-])=O Gmelin:1484464 D-tyrosinate(1-) hydrogen D-tyrosinate chebi_ontology (2R)-2-amino-3-(4-hydroxyphenyl)propanoate D-tyrosine monoanion CHEBI:32773 D-tyrosinate(1-) The D-enantiomer of tyrosinate(2-). -2 C9H9NO3 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/t8-/m1/s1 OUYCCCASQSFEME-MRVPVSSYSA-L 179.17270 179.05934 N[C@H](Cc1ccc([O-])cc1)C([O-])=O D-tyrosinate D-tyrosinate(2-) chebi_ontology (2R)-2-amino-3-(4-oxidophenyl)propanoate D-tyrosine dianion CHEBI:32774 D-tyrosinate(2-) An optically active form of tyrosinium having D-configuration. +1 C9H12NO3 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m1/s1 OUYCCCASQSFEME-MRVPVSSYSA-O 182.19652 182.08117 [NH3+][C@H](Cc1ccc(O)cc1)C(O)=O Gmelin:364976 D-tyrosinium chebi_ontology (1R)-1-carboxy-2-(4-hydroxyphenyl)ethanaminium D-tyrosine cation CHEBI:32775 D-tyrosinium An alpha-amino-acid anion that is the conjugate base of tyrosine, arising from deprotonation of the carboxy group. -1 C9H10NO3 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1 OUYCCCASQSFEME-UHFFFAOYSA-M 180.18064 180.06662 NC(Cc1ccc(O)cc1)C([O-])=O Beilstein:3548387 Beilstein:4139515 Gmelin:329372 hydrogen tyrosinate tyrosinate(1-) chebi_ontology 2-amino-3-(4-hydroxyphenyl)propanoate tyrosine anion CHEBI:32784 tyrosinate(1-) -2 C9H9NO3 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2 OUYCCCASQSFEME-UHFFFAOYSA-L 179.17270 179.05934 NC(Cc1ccc([O-])cc1)C([O-])=O tyrosinate tyrosinate(2-) chebi_ontology 2-amino-3-(4-oxidophenyl)propanoate tyrosine dianion CHEBI:32785 tyrosinate(2-) An alpha-amino-acid cation that is the conjugate acid of tyrosine, arising from protonation of the amino group. +1 C9H12NO3 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1 OUYCCCASQSFEME-UHFFFAOYSA-O 182.19652 182.08117 [NH3+]C(Cc1ccc(O)cc1)C(O)=O tyrosinium chebi_ontology 1-carboxy-2-(4-hydroxyphenyl)ethanaminium tyrosine cation CHEBI:32786 tyrosinium An L-alpha-amino acid anion that is the conjugate base of L-threonine, arising from deprotonation of the carboxy group. -1 C4H8NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m1/s1 AYFVYJQAPQTCCC-GBXIJSLDSA-M 118.11126 118.05097 C[C@@H](O)[C@H](N)C([O-])=O Beilstein:4376295 Gmelin:464365 Reaxys:4376295 L-threoninate chebi_ontology (2S,3R)-2-amino-3-hydroxybutanoate L-threonine anion CHEBI:32820 L-threoninate The L-enantiomer of threoninium. +1 C4H10NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m1/s1 AYFVYJQAPQTCCC-GBXIJSLDSA-O 120.12714 120.06552 C[C@@H](O)[C@H]([NH3+])C(O)=O L-threoninium chebi_ontology (1S,2R)-1-carboxy-2-hydroxypropan-1-aminium L-threonine cation CHEBI:32822 L-threoninium The D-enantiomer of threoninate. -1 C4H8NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m0/s1 AYFVYJQAPQTCCC-STHAYSLISA-M 118.11126 118.05097 C[C@H](O)[C@@H](N)C([O-])=O Gmelin:1006174 D-threoninate chebi_ontology (2R,3S)-2-amino-3-hydroxybutanoate D-threonine anion CHEBI:32827 D-threoninate The D-enantiomer of threoninium. +1 C4H10NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m0/s1 AYFVYJQAPQTCCC-STHAYSLISA-O 120.12714 120.06552 C[C@H](O)[C@@H]([NH3+])C(O)=O D-threoninium chebi_ontology (1R,2S)-1-carboxy-2-hydroxypropan-1-aminium D-threonine cation CHEBI:32828 D-threoninium 0 C4H8NO3 118.111 118.05042 threoninate chebi_ontology rel-(2R,3S)-2-amino-3-hydroxybutanoate threonine anion CHEBI:32832 threoninate 0 C4H10NO3 120.127 120.06607 threoninium chebi_ontology rel-(1R,2S)-1-carboxy-2-hydroxypropan-1-aminium threonine cation CHEBI:32833 threoninium A serinate that is the conjugate base of L-serine, obtained by deprotonation of the carboxy group. -1 C3H6NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m0/s1 MTCFGRXMJLQNBG-REOHCLBHSA-M 104.08468 104.03532 N[C@@H](CO)C([O-])=O Beilstein:4372751 Gmelin:324693 L-serinate chebi_ontology (2S)-2-amino-3-hydroxypropanoate L-serine anion CHEBI:32836 L-serinate A serinium that is the conjugate acid of L-serine, obtained by protonation of the amino group. +1 C3H8NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m0/s1 MTCFGRXMJLQNBG-REOHCLBHSA-O 106.10056 106.04987 [NH3+][C@@H](CO)C(O)=O L-serinium chebi_ontology (1S)-1-carboxy-2-hydroxyethanaminium L-serine cation CHEBI:32837 L-serinium The D-enantiomer of serinate. -1 C3H6NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m1/s1 MTCFGRXMJLQNBG-UWTATZPHSA-M 104.08468 104.03532 N[C@H](CO)C([O-])=O Gmelin:745975 D-serinate chebi_ontology (2R)-2-amino-3-hydroxypropanoate D-serine anion CHEBI:32840 D-serinate The D-enantiomer of serinium. +1 C3H8NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m1/s1 MTCFGRXMJLQNBG-UWTATZPHSA-O 106.10056 106.04987 [NH3+][C@H](CO)C(O)=O D-serinium chebi_ontology (1R)-1-carboxy-2-hydroxyethanaminium D-serine cation CHEBI:32841 D-serinium An alpha-amino-acid anion that is the conjugate base of serine. -1 C3H6NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1 MTCFGRXMJLQNBG-UHFFFAOYSA-M 104.08468 104.03532 NC(CO)C([O-])=O Gmelin:324692 serinate chebi_ontology 2-amino-3-hydroxypropanoate serine anion CHEBI:32845 serinate An alpha-amino-acid cation that is the conjugate acid of serine. +1 C3H8NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1 MTCFGRXMJLQNBG-UHFFFAOYSA-O 106.10056 106.04987 [NH3+]C(CO)C(O)=O Gmelin:1925675 serinium chebi_ontology 1-carboxy-2-hydroxyethanaminium serine cation CHEBI:32846 serinium The L-enantiomer of valinate. -1 C5H10NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m0/s1 KZSNJWFQEVHDMF-BYPYZUCNSA-M 116.13844 116.07170 CC(C)[C@H](N)C([O-])=O Beilstein:3933569 Gmelin:325409 L-valinate chebi_ontology (2S)-2-amino-3-methylbutanoate L-valine anion CHEBI:32851 L-valinate The L-enantiomer of valinium. +1 C5H12NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m0/s1 KZSNJWFQEVHDMF-BYPYZUCNSA-O 118.15432 118.08626 CC(C)[C@H]([NH3+])C(O)=O L-valinium chebi_ontology (1S)-1-carboxy-2-methylpropan-1-aminium L-valine cation CHEBI:32852 L-valinium The D-enantiomer of valinate. -1 C5H10NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m1/s1 KZSNJWFQEVHDMF-SCSAIBSYSA-M 116.13844 116.07170 CC(C)[C@@H](N)C([O-])=O Gmelin:325408 D-valinate chebi_ontology (2R)-2-amino-3-methylbutanoate D-valine anion CHEBI:32855 D-valinate The D-enantiomer of valinium. +1 C5H12NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m1/s1 KZSNJWFQEVHDMF-SCSAIBSYSA-O 118.15432 118.08626 CC(C)[C@@H]([NH3+])C(O)=O D-valinium chebi_ontology (1R)-1-carboxy-2-methylpropan-1-aminium D-valine cation CHEBI:32856 D-valinium -1 C5H10NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1 KZSNJWFQEVHDMF-UHFFFAOYSA-M 116.13844 116.07170 CC(C)C(N)C([O-])=O Gmelin:49876 valinate chebi_ontology 2-amino-3-methylbutanoate val(-) valine anion CHEBI:32859 valinate +1 C5H12NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1 KZSNJWFQEVHDMF-UHFFFAOYSA-O 118.15432 118.08626 CC(C)C([NH3+])C(O)=O Gmelin:1651060 valinium chebi_ontology 1-carboxy-2-methylpropan-1-aminium H2val(+) valine cation CHEBI:32860 valinium An optically active form of prolinate having L-configuration. -1 C5H8NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-M 114.12250 114.05605 [O-]C(=O)[C@@H]1CCCN1 Beilstein:4307988 Gmelin:82610 Reaxys:4307988 L-prolinate chebi_ontology (2S)-pyrrolidine-2-carboxylate L-proline anion CHEBI:32862 L-prolinate An optically active form of prolinium having L-configuration. +1 C5H10NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-O 116.13840 116.07060 OC(=O)[C@@H]1CCC[NH2+]1 Gmelin:363493 L-prolinium chebi_ontology (2S)-2-carboxypyrrolidinium L-proline cation CHEBI:32864 L-prolinium 0 C5H8NO2 114.12250 114.05550 O=C(O)[C@@H]1CCCN1* (2S)-2-carboxypyrrolidin-1-yl chebi_ontology -Pro L-prolino CHEBI:32866 L-prolino group An optically active form of prolinate having D-configuration. -1 C5H8NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m1/s1 ONIBWKKTOPOVIA-SCSAIBSYSA-M 114.12250 114.05605 [O-]C(=O)[C@H]1CCCN1 Gmelin:533350 D-prolinate chebi_ontology (2R)-pyrrolidine-2-carboxylate D-proline anion CHEBI:32867 D-prolinate An optically active form of prolinium having D-configuration. +1 C5H10NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m1/s1 ONIBWKKTOPOVIA-SCSAIBSYSA-O 116.13840 116.07060 OC(=O)[C@H]1CCC[NH2+]1 Gmelin:363492 D-prolinium chebi_ontology (2R)-2-carboxypyrrolidinium D-proline cation CHEBI:32868 D-prolinium 0 C5H8NO2 114.12250 114.05550 O=C(O)[C@H]1CCCN1* (2R)-2-carboxypyrrolidin-1-yl chebi_ontology -D-Pro D-prolino CHEBI:32870 D-prolino group An alpha-amino-acid anion that is the conjugate base of proline, arising from deprotonation of the carboxy group. -1 C5H8NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1 ONIBWKKTOPOVIA-UHFFFAOYSA-M 114.12256 114.05605 [O-]C(=O)C1CCCN1 Beilstein:5387795 Gmelin:50151 Reaxys:5387795 prolinate chebi_ontology pro(-) proline anion pyrrolidine-2-carboxylate CHEBI:32871 prolinate An alpha-amino-acid cation that is the conjugate acid of proline, arising from protonation of the amino group. +1 C5H10NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1 ONIBWKKTOPOVIA-UHFFFAOYSA-O 116.13840 116.07060 OC(=O)C1CCC[NH2+]1 prolinium chebi_ontology 2-carboxypyrrolidinium H2pro(+) proline cation CHEBI:32872 prolinium 0 C5H8NO2 114.12256 114.05550 O=C(O)C1CCCN1* 2-carboxypyrrolidin-1-yl chebi_ontology prolino CHEBI:32873 prolino group A compound formally derived from ammonia by replacing three hydrogen atoms by hydrocarbyl groups. 0 NR3 14.00670 14.00307 [*]N([*])[*] CHEBI:26879 CHEBI:9458 KEGG COMPOUND:C02196 KEGG:C02196 Tertiary amine tertiary amines chebi_ontology NR3 R3N [*]N([*])[*] tertiaeres Amin CHEBI:32876 tertiary amine A compound formally derived from ammonia by replacing one hydrogen atom by a hydrocarbyl group. 0 H2NR 16.02260 16.01872 N[*] CHEBI:26263 CHEBI:26265 CHEBI:8407 CHEBI:8409 KEGG:C00375 KEGG:C00893 KEGG:C02580 Primary amine primary amines chebi_ontology Primary monoamine R-NH2 RCH2NH2 primaeres Amin CHEBI:32877 primary amine An acyclic branched or unbranched hydrocarbon having one carbon-carbon double bond and the general formula CnH2n. Acyclic branched or unbranched hydrocarbons having more than one double bond are alkadienes, alkatrienes, etc. 0 C2H2R2 26.037 26.01565 CHEBI:22320 CHEBI:2581 KEGG:C01372 Alkene chebi_ontology alkenes olefin CHEBI:32878 alkene 0 C3H8 InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 ATUOYWHBWRKTHZ-UHFFFAOYSA-N 44.09562 44.06260 CCC Beilstein:1730718 CAS:74-98-6 Gmelin:25044 propane chebi_ontology CH3-CH2-CH3 E944 Propan CHEBI:32879 propane 2286 A pyridinium ion that has formula C21H38N. +1 C21H38N InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 NEUSVAOJNUQRTM-UHFFFAOYSA-N 304.53316 304.29988 CCCCCCCCCCCCCCCC[n+]1ccccc1 Beilstein:1431415 CAS:7773-52-6 ChemIDplus:1431415 ChemIDplus:7773-52-6 Drug_Central:3083 Gmelin:342398 1-hexadecylpyridinium chebi_ontology C21H38N CCCCCCCCCCCCCCCC[n+]1ccccc1 InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 InChIKey=NEUSVAOJNUQRTM-UHFFFAOYSA-N N-hexadecylpyridinium CHEBI:32914 Cetylpyridinium cetylpyridinium A pyridinium salt that has N-hexadecylpyridinium as the cation and chloride as the anion. It has antiseptic properties and is used in solutions or lozenges for the treatment of minor infections of the mouth and throat. PMID: 30918074 0 C21H38ClN InChI=1S/C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1 YMKDRGPMQRFJGP-UHFFFAOYSA-M 339.98600 339.26928 [Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1 Beilstein:3578606 CAS:123-03-5 Gmelin:33016 Wikipedia:Cetylpyridinium_Chloride 1-hexadecylpyridinium chloride chebi_ontology 1-cetylpyridinium chloride 1-palmitylpyridinium chloride N-cetylpyridinium chloride N-hexadecylpyridinium chloride cetylpyridinii chloridum cetylpyridinium chloride cetylpyridinium chloride anhydrous chlorure de cetylpyridinium cloruro de cetilpiridinio hexadecylpyridinium chloride CHEBI:32915 cetylpyridinium chloride A compound formally derived from ammonia by replacing one, two or three hydrogen atoms by hydrocarbyl groups. CHEBI:13814 CHEBI:22474 CHEBI:2641 KEGG COMPOUND:C00706 KEGG:C00706 Amine amines chebi_ontology Amin Substituted amine an amine CHEBI:32952 amine Any cyclic ether in which the oxygen atom forms part of a 3-membered ring. 0 C2OR4 40.02080 39.99491 [*]C1([*])OC1([*])[*] CHEBI:13828 CHEBI:23930 CHEBI:4812 KEGG:C00722 PMID:10891060 Wikipedia:Epoxide Epoxide epoxides chebi_ontology Alkene oxide Olefin oxide an epoxide epoxides CHEBI:32955 epoxide An amide is a derivative of an oxoacid RkE(=O)l(OH)m (l =/= 0) in which an acidic hydroxy group has been replaced by an amino or substituted amino group. CHEBI:22473 CHEBI:2633 KEGG COMPOUND:C00241 KEGG:C00241 Amide amides chebi_ontology CHEBI:32988 amide A biochemical role played by any micronutrient that is an organic compound. Vitamins are present in foods in small amounts and are essential to normal metabolism and biochemical functions, usually as coenzymes. The term "vitamines" (from vita + amines) was coined in 1912 by Casimir Funk, who believed that these compounds were amines. CHEBI:10004 CHEBI:27305 Wikipedia:Vitamin chebi_ontology vitamin vitamina vitaminas vitamine vitamines vitamins vitaminum CHEBI:33229 vitamin (role) Intended use of the molecular entity or part thereof by humans. chebi_ontology CHEBI:33232 application A particle not known to have substructure. elementary particle chebi_ontology elementary particles CHEBI:33233 fundamental particle A monoatomic entity is a molecular entity consisting of a single atom. chebi_ontology atomic entity monoatomic entities CHEBI:33238 monoatomic entity chebi_ontology oxoacid derivatives CHEBI:33241 oxoacid derivative chebi_ontology inorganic hydrides CHEBI:33242 inorganic hydride An organic fundamental parent is a structure used as a basis for substitutive names in organic nomenclature, containing, in addition to one or more hydrogen atoms, a single atom of an element, a number of atoms (alike or different) linked together to form an unbranched chain, a monocyclic or polycyclic ring system, or a ring assembly or ring/chain system. chebi_ontology organic fundamental parents organic parent hydrides CHEBI:33245 organic fundamental parent Any substituent group which does not contain carbon. chebi_ontology inorganic groups CHEBI:33246 inorganic group Any substituent group or skeleton containing carbon. chebi_ontology organic groups CHEBI:33247 organic group A univalent group formed by removing a hydrogen atom from a hydrocarbon. hydrocarbyl group hydrocarbyl groups chebi_ontology groupe hydrocarbyle grupo hidrocarbilo grupos hidrocarbilo CHEBI:33248 hydrocarbyl group Any organic substituent group, regardless of functional type, having one free valence at a carbon atom. organyl group organyl groups chebi_ontology groupe organyle grupo organilo grupos organilo CHEBI:33249 organyl group A chemical entity constituting the smallest component of an element having the chemical properties of the element. CHEBI:22671 CHEBI:23907 atom chebi_ontology atome atomo atoms atomus element elements CHEBI:33250 atom A nucleus is the positively charged central portion of an atom, excluding the orbital electrons. nucleus chebi_ontology Atomkern Kern noyau noyau atomique nuclei nucleo nucleo atomico nucleus atomi CHEBI:33252 atomic nucleus Heavy nuclear particle: proton or neutron. nucleon chebi_ontology Nukleon Nukleonen nucleons CHEBI:33253 nucleon A derivative of an oxoacid RkE(=O)l(OH)m (l =/= 0) in which an acidic hydroxy group has been replaced by an amino or substituted amino group. primary amide primary amides chebi_ontology CHEBI:33256 primary amide A derivative of two oxoacids RkE(=O)l(OH)m (l =/= 0) in which two acyl groups are attached to the amino or substituted amino group. secondary amide secondary amides chebi_ontology CHEBI:33257 secondary amide A molecular entity all atoms of which have the same atomic number. chebi_ontology homoatomic entity homoatomic molecular entities homoatomic molecular entity CHEBI:33259 elemental molecular entity An organosulfur compound is a compound containing at least one carbon-sulfur bond. CHEBI:23010 CHEBI:25714 Wikipedia:Organosulfur_compounds organosulfur compound chebi_ontology organosulfur compounds CHEBI:33261 organosulfur compound 0 N2 28.013 28.00615 chebi_ontology CHEBI:33266 diatomic nitrogen chebi_ontology CHEBI:33267 elemental nitrogen An anion consisting of more than one atom. chebi_ontology polyatomic anions CHEBI:33273 polyatomic anion chebi_ontology chemical messenger CHEBI:33280 molecular messenger A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. CHEBI:22582 PMID:12964249 PMID:22117953 PMID:22439833 PMID:22849268 PMID:22849276 PMID:22958833 chebi_ontology Antibiotika Antibiotikum antibiotic antibiotics antibiotique antimicrobial antimicrobial agents antimicrobials microbicide microbicides CHEBI:33281 antimicrobial agent A substance (or active part thereof) that kills or slows the growth of bacteria. chebi_ontology antibacterial agents antibacterials bactericide bactericides CHEBI:33282 antibacterial agent A nutrient is a food component that an organism uses to survive and grow. chebi_ontology nutrients CHEBI:33284 nutrient A heteroorganic entity is an organic molecular entity in which carbon atoms or organic groups are bonded directly to one or more heteroatoms. chebi_ontology heteroorganic entities organoelement compounds CHEBI:33285 heteroorganic entity An agrochemical is a substance that is used in agriculture or horticulture. Wikipedia:Agrochemical chebi_ontology agrichemical agrichemicals agricultural chemicals agrochemicals CHEBI:33286 agrochemical A fertilizer is any substance that is added to soil or water to assist the growth of plants. chebi_ontology fertiliser fertilizers CHEBI:33287 fertilizer An energy-rich substance that can be transformed with release of usable energy. chebi_ontology CHEBI:33292 fuel A substance administered to aid diagnosis of a disease. chebi_ontology diagnostic aid CHEBI:33295 diagnostic agent Any p-block element atom that is in group 15 of the periodic table: nitrogen, phosphorus, arsenic, antimony and bismuth. pnictogens chebi_ontology group 15 elements group V elements nitrogenoideos nitrogenoides pnictogene pnictogenes CHEBI:33300 pnictogen A p-block molecular entity containing any pnictogen. pnictogen molecular entity chebi_ontology pnictogen molecular entities CHEBI:33302 pnictogen molecular entity Any p-block element belonging to the group 16 family of the periodic table. PMID:17084588 chalcogen chalcogens chebi_ontology Chalkogen Chalkogene anfigeno anfigenos calcogeno calcogenos chalcogene chalcogenes group 16 elements group VI elements CHEBI:33303 chalcogen Any p-block molecular entity containing a chalcogen. chalcogen molecular entity chebi_ontology chalcogen compounds chalcogen molecular entities CHEBI:33304 chalcogen molecular entity group 14 elements chebi_ontology carbon group element carbon group elements carbonoides cristallogene cristallogenes group IV elements CHEBI:33306 carbon group element atom An ester of a carboxylic acid, R(1)C(=O)OR(2), where R(1) = H or organyl and R(2) = organyl. An ester of a carboxylic acid. 0 CO2R2 44.010 43.98983 [*]C(=O)O[*] CHEBI:13204 CHEBI:23028 CHEBI:3408 KEGG COMPOUND:C02391 KEGG:C02391 Wikipedia:Ester Carboxylic ester carboxylic ester carboxylic esters chebi_ontology CO2R2 a carboxylic ester carboxylic acid esters CHEBI:33308 carboxylic ester An atom belonging to one of the main groups (found in the s- and p- blocks) of the periodic table. main group elements chebi_ontology Hauptgruppenelement Hauptgruppenelemente main group element CHEBI:33318 main group element atom A serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-serine. 0 C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 MTCFGRXMJLQNBG-REOHCLBHSA-N 105.09262 105.04259 [NH3+][C@@H](CO)C([O-])=O MetaCyc:SER (2S)-2-ammonio-3-hydroxypropanoate L-serine zwitterion chebi_ontology L-serine CHEBI:33384 L-serine zwitterion chebi_ontology oxoacids of sulfur sulfur oxoacids CHEBI:33402 sulfur oxoacid A hydracid is a compound which contains hydrogen that is not bound to oxygen, and which produces a conjugate base by loss of positive hydrogen ion(s) (hydrons). hydracid chebi_ontology hydracids CHEBI:33405 hydracid chebi_ontology pnictogen oxoacids CHEBI:33408 pnictogen oxoacid sulfur oxoacid derivative chebi_ontology sulfur oxoacid derivatives CHEBI:33424 sulfur oxoacid derivative -1 0.00000 [*-] chebi_ontology monoatomic monoanions CHEBI:33429 monoatomic monoanion chebi_ontology CHEBI:33431 elemental chlorine 0 Cl 35.453 34.96885 chebi_ontology atomic chlorine CHEBI:33432 monoatomic chlorine chebi_ontology monoatomic halogens CHEBI:33433 monoatomic halogen elemental halogen chebi_ontology elemental halogens CHEBI:33434 elemental halogen Arylmethyl groups and derivatives formed by substitution: ArCR2-. benzylic group benzylic groups chebi_ontology benzylic groups groupe benzylique CHEBI:33452 benzylic group A pnictogen oxoacid which contains phosphorus and oxygen, at least one hydrogen atom bound to oxygen, and forms an ion by the loss of one or more protons. phosphorus oxoacid chebi_ontology Oxosaeure des Phosphors oxoacids of phosphorus phosphorus oxoacids CHEBI:33457 phosphorus oxoacid pnictogen oxoanion chebi_ontology pnictogen oxoanions CHEBI:33459 pnictogen oxoanion phosphorus oxoanion chebi_ontology oxoanions of phosphorus phosphorus oxoanions CHEBI:33461 phosphorus oxoanion elemental pnictogen chebi_ontology elemental pnictogens CHEBI:33465 elemental pnictogen sulfur oxoanion chebi_ontology oxoanions of sulfur sulfur oxoanions CHEBI:33482 sulfur oxoanion chalcogen oxoacid chebi_ontology chalcogen oxoacids CHEBI:33484 chalcogen oxoacid chalcogen oxoanion chebi_ontology chalcogen oxoanions CHEBI:33485 chalcogen oxoanion A molecular entity containing one or more atoms of a transition element. transition element molecular entities transition metal molecular entity CHEBI:33497 transition element molecular entity sulfur hydride chebi_ontology hydrides of sulfur sulfur hydrides sulphur hydrides CHEBI:33535 sulfur hydride The sulfur oxoanion formed by deprotonation of sulfonic acid. -1 HO3S InChI=1S/H2O3S/c1-4(2)3/h4H,(H,1,2,3)/p-1 BDHFUVZGWQCTTF-UHFFFAOYSA-M 81.07214 80.96519 [H]S([O-])(=O)=O Gmelin:971569 hydridotrioxidosulfate(1-) chebi_ontology SHO3(-) [SHO3](-) sulfonates CHEBI:33543 sulfonate An organic derivative of sulfonic acid in which the sulfo group is linked directly to carbon. 0 HO3SR 81.07100 80.96464 OS([*])(=O)=O chebi_ontology organosulfonic acids sulfonic acids CHEBI:33551 organosulfonic acid sulfonic acid derivative chebi_ontology derivatives of sulfonic acid sulfonic acid derivatives CHEBI:33552 sulfonic acid derivative An organic anion obtained by deprotonation of the sufonate group(s) of any organosulfonic acid. -1 O3SR 80.064 79.95681 *S([O-])(=O)=O chebi_ontology organosulfonate organosulfonate oxoanions organosulfonates CHEBI:33554 organosulfonate oxoanion An amino-acid anion obtained by deprotonation of any alpha-amino acid. alpha-amino-acid anion chebi_ontology alpha-amino acid anions alpha-amino-acid anions CHEBI:33558 alpha-amino-acid anion chebi_ontology s-block element s-block elements CHEBI:33559 s-block element atom Any main group element atom belonging to the p-block of the periodic table. chebi_ontology p-block element p-block elements CHEBI:33560 p-block element atom CHEBI:22705 CHEBI:22711 chebi_ontology CHEBI:33570 benzenediols Any benzenediol in which the two hydroxy groups are meta to one another. chebi_ontology CHEBI:33572 resorcinols A carbon oxoacid acid carrying at least one -C(=O)OH group and having the structure RC(=O)OH, where R is any any monovalent functional group. Carboxylic acids are the most common type of organic acid. An oxoacid acid carrying at least one -C(=O)OH group and having the structure RC(=O)OH, where R is any any monovalent functional group. Carboxylic acids are the most common type of organic acid. 0 CHO2R 45.01740 44.99765 OC([*])=O CHEBI:13428 CHEBI:13627 CHEBI:23027 CiteXplore:17147560 CiteXplore:18433345 PMID:17147560 PMID:18433345 Wikipedia:Carboxylic_acid carboxylic acid carboxylic acids chebi_ontology CHO2R Carbonsaeure Carbonsaeuren Karbonsaeure OC([*])=O RC(=O)OH acide carboxylique acides carboxyliques acido carboxilico acidos carboxilicos CHEBI:33575 carboxylic acid Any carboxylic acid having a sulfur substituent. chebi_ontology S-containing carboxylic acid S-containing carboxylic acids sulfur-containing carboxylic acids CHEBI:33576 sulfur-containing carboxylic acid A molecular entity containing one or more atoms from any of groups 1, 2, 13, 14, 15, 16, 17, and 18 of the periodic table. chebi_ontology main group compounds main group molecular entities CHEBI:33579 main group molecular entity carbon group molecular entity chebi_ontology carbon group molecular entities CHEBI:33582 carbon group molecular entity Any molecule that consists of a series of atoms joined together to form a ring. Wikipedia:Cyclic_compound chebi_ontology cyclic compounds CHEBI:33595 cyclic compound A cyclic compound having as ring members atoms of the same element only. homocyclic compound homocyclic compounds chebi_ontology isocyclic compounds CHEBI:33597 homocyclic compound A homocyclic compound in which all of the ring members are carbon atoms. carbocyclic compound carbocyclic compounds chebi_ontology carbocycle CHEBI:33598 carbocyclic compound A compound having one atom as the only common member of two rings. spiro compound spiro compounds chebi_ontology spiro-fused compounds spirocycle spirocycles spirocyclic compound spirocyclic compounds spirofused compounds CHEBI:33599 spiro compound chebi_ontology hydrogen compounds hydrogen molecular entities CHEBI:33608 hydrogen molecular entity chebi_ontology polycyclic compounds CHEBI:33635 polycyclic compound A molecule that features two fused rings. chebi_ontology bicyclic compounds CHEBI:33636 bicyclic compound A polycyclic compound in which two rings have two, and only two, atoms in common. Such compounds have n common faces and 2n common atoms. ortho-fused polycyclic compounds chebi_ontology ortho-fused compounds CHEBI:33637 ortho-fused compound Acyclic and cyclic hydrocarbons having one or more carbon-carbon double bonds, apart from the formal ones in aromatic compounds. The class olefins subsumes alkenes and cycloalkenes and the corresponding polyenes. olefin olefins chebi_ontology olefins CHEBI:33641 olefin Acyclic branched or unbranched hydrocarbons having one or more carbon-carbon double bond. chebi_ontology acyclic olefins CHEBI:33645 acyclic olefin Any acyclic or cyclic, saturated or unsaturated carbon compound, excluding aromatic compounds. aliphatic compounds chebi_ontology CHEBI:33653 aliphatic compound A cyclically conjugated molecular entity with a stability (due to delocalization) significantly greater than that of a hypothetical localized structure (e.g. Kekule structure) is said to possess aromatic character. aromatic compounds aromatic molecular entity chebi_ontology aromatics aromatische Verbindungen CHEBI:33655 aromatic compound Any monocyclic or polycyclic aromatic hydrocarbon. arene arenes chebi_ontology aromatic hydrocarbons CHEBI:33658 arene chebi_ontology organic aromatic compounds CHEBI:33659 organic aromatic compound chebi_ontology monocyclic compounds CHEBI:33661 monocyclic compound A mancude monocyclic hydrocarbon without side chains of the general formula CnHn (n is an even number) or CnHn+1 (n is an odd number). In systematic nomenclature an annulene with seven or more carbon atoms may be named [n]annulene, where n is the number of carbon atoms. annulene annulenes chebi_ontology CHEBI:33662 annulene cyclic hydrocarbon chebi_ontology cyclic hydrocarbons CHEBI:33663 cyclic hydrocarbon monocyclic hydrocarbon monocyclic hydrocarbons chebi_ontology monocyclic hydrocarbons CHEBI:33664 monocyclic hydrocarbon polycyclic hydrocarbon polycyclic hydrocarbons chebi_ontology CHEBI:33666 polycyclic hydrocarbon heteromonocyclic compound heteromonocyclic compounds chebi_ontology CHEBI:33670 heteromonocyclic compound A polycyclic compound in which at least one of the rings contains at least one non-carbon atom. heteropolycyclic compounds chebi_ontology polyheterocyclic compounds CHEBI:33671 heteropolycyclic compound A bicyclic compound in which at least one of the rings contains at least one skeletal heteroatom. heterobicyclic compounds chebi_ontology CHEBI:33672 heterobicyclic compound zinc group molecular entities CHEBI:33673 zinc group molecular entity An s-block molecular entity is a molecular entity containing one or more atoms of an s-block element. s-block molecular entity chebi_ontology s-block compounds s-block molecular entities CHEBI:33674 s-block molecular entity A main group molecular entity that contains one or more atoms of a p-block element. A p-block molecular entity is a molecular entity containing one or more atoms of a p-block element. chebi_ontology p-block compounds p-block molecular entities p-block molecular entitiy CHEBI:33675 p-block molecular entity A d-block molecular entity is a molecular entity containing one or more atoms of a d-block element. d-block molecular entity d-block compounds d-block molecular entities CHEBI:33676 d-block molecular entity Hydrides are chemical compounds of hydrogen with other chemical elements. chebi_ontology CHEBI:33692 hydrides oxygen hydride chebi_ontology hydrides of oxygen oxygen hydrides CHEBI:33693 oxygen hydride A macromolecule formed by a living organism. biopolymer chebi_ontology Biopolymere biomacromolecules biopolymers CHEBI:33694 biomacromolecule nucleic acid A macromolecule made up of nucleotide units and hydrolysable into certain pyrimidine or purine bases (usually adenine, cytosine, guanine, thymine, uracil), D-ribose or 2-deoxy-D-ribose and phosphoric acid. nucleic acid ribonucleic acid High molecular weight, linear polymers, composed of nucleotides containing ribose and linked by phosphodiester bonds; RNA is central to the synthesis of proteins. RNA ribonucleic acid chebi_ontology canonical amino-acid residue canonical amino-acid residues common amino acid residues proteinogenic amino-acid residues standard amino acid residues standard amino-acid residues CHEBI:33700 proteinogenic amino-acid residue A cation consisting of more than one atom. chebi_ontology polyatomic cations CHEBI:33702 polyatomic cation amino-acid cation chebi_ontology amino acid cation amino-acid cations CHEBI:33703 amino-acid cation An amino acid in which the amino group is located on the carbon atom at the position alpha to the carboxy group. 0 C2H4NO2R 74.05870 74.02420 NC([*])C(O)=O CHEBI:10208 CHEBI:13779 CHEBI:22442 CHEBI:2642 KEGG:C00045 KEGG:C05167 alpha-amino acid chebi_ontology Amino acid Amino acids alpha-amino acids alpha-amino carboxylic acids CHEBI:33704 alpha-amino acid A non-proteinogenic amino-acid in which the amino group is located on the carbon atom at the position gamma to the carboxy group. gamma-amino acid chebi_ontology gamma-amino acids CHEBI:33707 gamma-amino acid When two or more amino acids combine to form a peptide, the elements of water are removed, and what remains of each amino acid is called an amino-acid residue. amino-acid residue chebi_ontology amino acid residue amino-acid residues CHEBI:33708 amino-acid residue A carboxylic acid containing one or more amino groups. CHEBI:13815 CHEBI:22477 Wikipedia:Amino_acid chebi_ontology Aminocarbonsaeure Aminokarbonsaeure Aminosaeure amino acids CHEBI:33709 amino acid chebi_ontology alpha-amino-acid residues CHEBI:33710 alpha-amino-acid residue The residue in a peptide that has a free carboxyl group, or at least does not acylate another amino-acid residue, is called C-terminal. C-terminal amino-acid residue C-terminal residue chebi_ontology C-terminal amino-acid residues carboxyl-terminal residue CHEBI:33711 C-terminal amino-acid residue Any C-terminal amino-acid residue derived from an alpha-amino-acid. chebi_ontology C-terminal alpha-amino-acid residues CHEBI:33713 C-terminal alpha-amino-acid residue Any C-terminal alpha-amino-acid residue derived from a proteinogenic amino acid. chebi_ontology C-terminal canonical amino-acid residue C-terminal canonical amino-acid residues C-terminal proteinogenic amino-acid residues CHEBI:33717 C-terminal proteinogenic amino-acid residue alpha-amino-acid cation chebi_ontology alpha-amino acid cations alpha-amino-acid cations CHEBI:33719 alpha-amino-acid cation carbohydrate acid chebi_ontology carbohydrate acids CHEBI:33720 carbohydrate acid carbohydrate acid anion chebi_ontology carbohydrate acid anions CHEBI:33721 carbohydrate acid anion chebi_ontology canonical amino-acid residue cation canonical amino-acid residue cations proteinogenic amino-acid residue cations CHEBI:33727 proteinogenic amino-acid residue cation A L-proline derivative in which L-proline is substituted on nitrogen with a (2S)-2-methyl-3-sulfanylpropanoyl group. It is used as an anti-hypertensive ACE inhibitor drug. Reference: PMID: 9187274 0 C9H15NO3S InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1 FAKRSMQSSFJEIM-RQJHMYQMSA-N 217.28500 217.07726 C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O Beilstein:477887 CAS:62571-86-2 DrugBank:DB01197 Drug_Central:484 KEGG:D00251 LINCS:LSM-5648 PMID:23137627 PMID:23161035 PMID:23278692 PMID:23299024 PMID:23328620 PMID:23397376 PMID:23410042 PMID:23422724 PMID:23429803 PMID:23435971 PMID:2420897 Patent:US4046889 Patent:US4105776 Wikipedia:Captopril 1-[(2S)-2-methyl-3-sulfanylpropanoyl]-L-proline chebi_ontology (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid Acepress Apopril CP Capoten Captolane Captopryl Captoril Cesplon D-2-methyl-3-mercaptopropanoyl-L-proline D-3-mercapto-2-methylpropanoyl-L-proline Dilabar Garranil Hypertil L-Captopril Lopirin Tenosbon TensoboInOwln Tensoprel captopril captoprilum CHEBI:3380 captopril An organic compound having at least one hydroxy group attached to a carbon atom. CHEBI:64710 hydroxy compounds chebi_ontology organic alcohol organic hydroxy compounds CHEBI:33822 organic hydroxy compound Any organic molecule that consists of atoms connected in the form of a ring. chebi_ontology organic cyclic compounds CHEBI:33832 organic cyclic compound A heterocyclic compound formally derived from an arene by replacement of one or more methine (-C=) and/or vinylene (-CH=CH-) groups by trivalent or divalent heteroatoms, respectively, in such a way as to maintain the continuous pi-electron system characteristic of aromatic systems and a number of out-of-plane pi-electrons corresponding to the Hueckel rule (4n+2). heteroarenes chebi_ontology hetarenes CHEBI:33833 heteroarene chebi_ontology benzenoid aromatic compounds benzenoid compound CHEBI:33836 benzenoid aromatic compound An N-glycosyl compound that has both a nucleobase, normally adenine, guanine, xanthine, thymine, cytosine or uracil, and either a ribose or deoxyribose as functional parents. Nucleosides are ribosyl or deoxyribosyl derivatives of the pyrimidine or purine bases adenine, guanine, xanthine, thymine, cytosine, and uracil. 0 C5H8O3R2 116.115 116.04734 [C@H]1([C@H]([C@@H](*)[C@@H](O1)*)O)CO CHEBI:13661 CHEBI:25611 CHEBI:7647 KEGG COMPOUND:C00801 KEGG:C00801 Wikipedia:Nucleoside Nucleoside nucleoside nucleosides chebi_ontology C5H9O4R a nucleoside nucleosides CHEBI:33838 nucleoside macromolecule A macromolecule is a molecule of high relative molecular mass, the structure of which essentially comprises the multiple repetition of units derived, actually or conceptually, from molecules of low relative molecular mass. polymer Wikipedia:Macromolecule macromolecule chebi_ontology macromolecules polymer polymer molecule polymers CHEBI:33839 macromolecule An antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system. PMID: 24841273 https://www.drugbank.ca/drugs/DB07374 0 C14H19NO4 InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1 YKJYKKNCCRKFSL-RDBSUJKOSA-N 265.30500 265.13141 COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1 CHEBI:2737 CHEBI:40748 Beilstein:20705 CAS:22862-76-6 DrugBank:DB07374 KEGG:C11281 LINCS:LSM-4047 PDBeChem:ANM PMID:16005213 PMID:22004851 PMID:23192275 PMID:23525555 PMID:23582782 PMID:24333448 PMID:6834379 Reaxys:20705 Wikipedia:Anisomycin (2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate chebi_ontology 1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate 2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate 2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine Anisomycin CHEBI:338412 (-)-anisomycin chebi_ontology aromatic annulenes CHEBI:33842 aromatic annulene A monocyclic aromatic hydrocarbon. chebi_ontology monocyclic arenes CHEBI:33847 monocyclic arene A polycyclic aromatic hydrocarbon. PMID:15198916 PMID:25679824 Wikipedia:Polycyclic_aromatic_hydrocarbon chebi_ontology PAH PAHs polycyclic arenes polycyclic aromatic hydrocarbons CHEBI:33848 polycyclic arene Organic aromatic compounds having one or more hydroxy groups attached to a benzene or other arene ring. 0 C6HOR5 89.072 89.00274 C1(=C(C(=C(C(=C1*)*)*)*)*)O CHEBI:13664 CHEBI:13825 CHEBI:25969 CHEBI:2857 KEGG:C15584 MetaCyc:Phenols Wikipedia:Phenols phenols chebi_ontology Aryl alcohol a phenol arenols CHEBI:33853 phenols Any alcohol in which the alcoholic hydroxy group is attached to a carbon which is itself bonded to an aromatic ring. 0 HOR 17.007 17.00274 *O CHEBI:13818 CHEBI:22620 CHEBI:22640 CHEBI:2831 chebi_ontology an aromatic alcohol aromatic alcohols aryl alcohol aryl alcohols CHEBI:33854 aromatic alcohol An amino acid whose structure includes an aromatic ring. 0 C2H4NO2R 88.085 74.02420 CHEBI:13820 CHEBI:22623 CHEBI:2835 KEGG:C01021 Wikipedia:Aromatic_amino_acid Aromatic amino acid chebi_ontology aromatic amino acids CHEBI:33856 aromatic amino acid Any carboxylic acid in which the carboxy group is directly bonded to an aromatic ring. CHEBI:13817 CHEBI:13821 CHEBI:2830 chebi_ontology aromatic carboxylic acids CHEBI:33859 aromatic carboxylic acid An amino compound in which the amino group is linked directly to an aromatic system. CHEBI:13827 CHEBI:22622 CHEBI:22646 CHEBI:2834 CHEBI:2863 chebi_ontology aromatic amines aryl amine aryl amines arylamine arylamines CHEBI:33860 aromatic amine A substance used in a chemical reaction to detect, measure, examine, or produce other substances. reagent chebi_ontology reactif reactivo reagents CHEBI:33893 reagent A substance used to destroy pests of the phylum Mollusca. Wikipedia:Molluscicide chebi_ontology molluscicides CHEBI:33904 molluscicide Any nutrient required in large quantities by organisms throughout their life in order to orchestrate a range of physiological functions. Macronutrients are usually chemical elements (carbon, hydrogen, nitrogen, oxygen, phosphorus and sulfur) that humans consume in the largest quantities. Calcium, sodium, magnesium and potassium are sometimes included as macronutrients because they are required in relatively large quantities compared with other vitamins and minerals. chebi_ontology macronutrients CHEBI:33937 macronutrient chebi_ontology halide salts halides CHEBI:33958 halide salt A 3-oxo Delta(4)-steroid that is progesterone which has been oxidised to introduce a double bond between positions 1 and 2. 0 C21H28O2 InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 QIEPWCSVQYUPIY-LEKSSAKUSA-N 312.44582 312.20893 [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O Beilstein:1999508 CAS:1162-54-5 KEGG:C14677 Reaxys:1999508 pregna-1,4-diene-3,20-dione chebi_ontology 1,2-dehydroprogesterone 1,2-didehydroprogesterone 1-Dehydroprogesterone 3,20-dioxo-1,4-pregnadiene 3,20-dioxo-pregna-1,4-diene Pregna-1,4-diene-3,20-dione delta1-Progesterone CHEBI:34073 Delta(1)-progesterone A quaternary ammonium ion that is the the conjugate acid of carnitine. +1 C7H16NO3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 PHIQHXFUZVPYII-UHFFFAOYSA-O 162.20688 162.11247 C[N+](C)(C)CC(O)CC(O)=O CAS:406-76-8 CAS:461-06-3 KEGG:C00487 3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium chebi_ontology 3-hydroxy-4-(trimethylammonio)butanoic acid Carnitine CHEBI:3424 carnitinium A carboxylic ester that is pravastatin that is lacking the allylic hydroxy group. A hydroxymethylglutaryl-CoA reductase inhibitor (statin) isolated from Penicillium citrinum and from Penicillium brevicompactum, its clinical use as a lipid-regulating drug ceased following reports of toxicity in animals. 0 C23H34O5 InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 AJLFOPYRIVGYMJ-INTXDZFKSA-N 390.51310 390.24062 CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 CAS:73573-88-3 DrugBank:DB06693 KEGG:C13963 KNApSAcK:C00000564 LINCS:LSM-4123 PMID:11283400 PMID:12403272 PMID:15274361 PMID:15531285 PMID:15786722 PMID:18672387 PMID:18936176 PMID:20629200 PMID:23918904 PMID:24462564 PMID:3170348 PMID:3719857 Patent:DE2524355 Patent:US3983140 Reaxys:3630717 Wikipedia:Mevastatin (1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate Mevastatin mevastatin chebi_ontology CS 500 Compactin ML 236 B ML-236B antibiotic ML 236B mevastatin mevastatina mevastatine mevastatinum CHEBI:34848 mevastatin A member of the class of benzimidazoles that is benzimidalole which is substituted at position 2 by a (methoxycarbonyl)amino group and at position 5 by a 2-thienoyl group. It is an antineoplastic agent that exerts its effect by depolymerising microtubules. PMID: 27783035; PMID: 24841273 https://www.drugbank.ca/drugs/DB08313 0 C14H11N3O3S InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19) KYRVNWMVYQXFEU-UHFFFAOYSA-N 301.32000 301.05211 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1cccs1 Beilstein:1085978 CAS:31430-18-9 DrugBank:DB08313 KEGG:C13719 KEGG:D05197 LINCS:LSM-2260 PDBeChem:NZO PMID:11679255 PMID:20399776 PMID:22002881 PMID:23869451 PMID:518692 PMID:6384770 PMID:7199049 PMID:7284368 PMID:7344613 Reaxys:1085978 Wikipedia:Nocodazole methyl [5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]carbamate chebi_ontology (5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl)-carbamic acid methyl ester N-(5-(2-thenoyl)-2-benzimidazolyl)carbamic acid methyl ester N-(5-(2-thienoyl)-2-benzimidazolyl)carbamic acid methyl ester R 17934 R-17934 R17,934 methyl (5-(2-thienylcarbonyl))-1H-benzimidazole-2-ylcarbamate methyl N-(5-thenoyl-2-benzimidazolyl)carbamate nocodazol nocodazole nocodazolum oncodazole CHEBI:34892 nocodazole Any of the glycopeptides whose structure consists of teicoplanin A3-1 in which the hydroxy group of the di(aryloxy)-substituted phenol moiety has been converted to the corresponding 2-acylamino-2-deoxy-beta-D-glucoside. Members of the class differ only in the nature of the acyl group. 0 C79H78Cl2N9O33R 1752.414 1750.40791 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC([*])=O)c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](NC2=O)C(O)=O KEGG:C13781 chebi_ontology teicoplanin A2-* CHEBI:34994 teicoplanin A2 A teicoplanin A2 that has (4Z)-dec-4-enoyl as the variable N-acyl group. 0 C88H95Cl2N9O33 InChI=1S/C88H95Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)131-78-75(114)72(111)57(31-100)127-85(78)99-67-55-26-40-27-56(67)126-52-18-14-38(24-47(52)90)77(132-87-68(92-34(2)103)73(112)70(109)58(32-101)129-87)69-84(121)97-66(86(122)123)45-29-42(105)30-54(128-88-76(115)74(113)71(110)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)98-69)95-83(120)65(40)96-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)94-64)20-35-11-17-51(125-55)46(89)19-35/h7-8,11-19,21-30,48,57-59,62-66,68-78,85,87-88,99-102,104-107,109-115H,3-6,9-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,116)(H,95,120)(H,96,119)(H,97,121)(H,98,118)(H,122,123)/b8-7-/t48-,57-,58-,59-,62-,63-,64+,65-,66+,68-,69+,70-,71-,72-,73-,74+,75+,76+,77-,78-,85-,87+,88+/m1/s1 SGSMSXWFVXNLOG-UCNABHHISA-N 1877.64200 1875.54093 CCCCC\C=C/CCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Nc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl CAS:91032-34-7 KEGG:C13587 Reaxys:6261779 Teicoplanin A2-1 chebi_ontology (Z)-34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((1-oxo-4-decenyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone (Z)-34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(1-oxo-4-decenyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone Teichomycin A2 factor 1 CHEBI:34995 teicoplanin A2-1 A teicoplanin A2 that has decanoyl as the variable N-acyl group. 0 C88H97Cl2N9O33 InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1 BJNLLBUOHPVGFT-PKMGYIMSSA-N 1879.65800 1877.55658 CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl CAS:91032-36-9 KEGG:C13588 Reaxys:6995259 Teicoplanin A2-3 chebi_ontology 34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((1-oxodecyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone 34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(1-oxodecyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone Teichomycin A2 factor 3 CHEBI:34996 teicoplanin A2-3 A teicoplanin A2 that has 8-methyldecanoyl as the variable N-acyl group. 0 C89H99Cl2N9O33 InChI=1S/C89H99Cl2N9O33/c1-4-34(2)9-7-5-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/t34?,49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1 KSPOYQQCANXEDC-WNTLLCOUSA-N 1893.68500 1891.57223 CCC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl CAS:91032-37-0 KEGG:C13610 Reaxys:6261978 Teicoplanin A2-4 chebi_ontology 34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((8-methyl-1-oxodecyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone 34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(8-methyl-1-oxodecyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone Teichomycin A2 factor 4 CHEBI:34997 teicoplanin A2-4 A teicoplanin A2 that has 9-methyldecanoyl as the variable N-acyl group. 0 C89H99Cl2N9O33 InChI=1S/C89H99Cl2N9O33/c1-34(2)9-7-5-4-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/t49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1 FHBQKTSCJKPYIO-RLDSMAAISA-N 1893.68500 1891.57223 CC(C)CCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl CAS:91032-38-1 KEGG:C13612 Reaxys:6995322 Reaxys:7509352 Teicoplanin A2-5 chebi_ontology 34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((9-methyl-1-oxodecyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone 34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(9-methyl-1-oxodecyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone Teichomycin A2 factor 5 CHEBI:34998 teicoplanin A2-5 A glycopeptide consisting of a macropolycyclic heptapeptide in which a phenolic hydroxy group has been converted to its alpha-D-mannoside while a secondary alcohol group has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucoside. 0 C72H68Cl2N8O28 InChI=1S/C72H68Cl2N8O28/c1-24(85)76-55-60(93)58(91)47(22-83)108-71(55)110-63-28-5-9-42(37(74)15-28)106-46-18-30-17-45(57(46)90)105-41-8-2-25(10-36(41)73)11-38-64(96)78-52(29-12-31(86)19-33(13-29)104-43-16-26(3-7-40(43)89)50(75)65(97)77-38)67(99)80-53(30)68(100)79-51-27-4-6-39(88)34(14-27)49-35(54(70(102)103)81-69(101)56(63)82-66(51)98)20-32(87)21-44(49)107-72-62(95)61(94)59(92)48(23-84)109-72/h2-10,12-21,38,47-48,50-56,58-63,71-72,83-84,86-95H,11,22-23,75H2,1H3,(H,76,85)(H,77,97)(H,78,96)(H,79,100)(H,80,99)(H,81,101)(H,82,98)(H,102,103)/t38-,47-,48-,50-,51-,52+,53-,54+,55-,56+,58-,59-,60-,61+,62+,63-,71+,72+/m1/s1 SUFIXUDUKRJOBH-JSMFNTJWSA-N 1564.25300 1562.35201 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O)c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](NC2=O)C(O)=O CAS:93616-27-4 KEGG:C13613 PMID:1416858 Reaxys:6267420 Teicoplanin A3-1 chebi_ontology 34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-42-O-alpha-D-mannopyranosylristomycin A aglycone 34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-42-O-alpha-D-mannopyranosylristomycin A aglycone CHEBI:34999 teicoplanin A3-1 chebi_ontology nitrogen hydrides CHEBI:35106 nitrogen hydride Saturated acyclic nitrogen hydrides having the general formula NnHn+2. chebi_ontology azanes CHEBI:35107 azane A hydrocarbon of biological origin having carbon skeleton formally derived from isoprene [CH2=C(CH3)CH=CH2]. terpene terpenes chebi_ontology Terpen terpenes terpeno terpenos CHEBI:35186 terpene A C30 terpene. triterpenes chebi_ontology Triterpen triterpenes triterpeno triterpenos CHEBI:35191 triterpene A substance which lowers the surface tension of the medium in which it is dissolved, and/or the interfacial tension with other phases, and, accordingly, is positively adsorbed at the liquid/vapour and/or at other interfaces. surfactant chebi_ontology surface active agent surfactants CHEBI:35195 surfactant A depsipeptide in which the amino and hydroxy carboxylic acid residues are connected in a ring. cyclodepsipeptides chebi_ontology Cyclodepsipeptid Zyklodepsipeptid CHEBI:35213 cyclodepsipeptide A substance which is structurally similar to a metabolite but which competes with it or replaces it, and so prevents or reduces its normal utilization. Wikipedia:Antimetabolite antimetabolite chebi_ontology antimetabolites CHEBI:35221 antimetabolite A substance that diminishes the rate of a chemical reaction. inhibitor chebi_ontology inhibidor inhibiteur inhibitors CHEBI:35222 inhibitor A small molecule which increases (activator) or decreases (inhibitor) the activity of an (allosteric) enzyme by binding to the enzyme at the regulatory site (which is different from the substrate-binding catalytic site). Wikipedia:Effector_(biology) effector chebi_ontology enzyme modulator CHEBI:35224 effector A fuel such as coal, oil and natural gas which has formed over many years through the decomposition of deposited vegetation which was under extreme pressure of an overburden of earth. fossil fuel chebi_ontology CHEBI:35230 fossil fuel 0 C3H7NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 XUJNEKJLAYXESH-REOHCLBHSA-N 121.15922 121.01975 [NH3+][C@@H](CS)C([O-])=O Gmelin:49993 (2R)-2-ammonio-3-sulfanylpropanoate L-cysteine zwitterion chebi_ontology (2R)-2-ammonio-3-mercaptopropanoate L-cysteine CHEBI:35235 L-cysteine zwitterion 0 C3H7NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 XUJNEKJLAYXESH-UWTATZPHSA-N 121.15922 121.01975 [NH3+][C@H](CS)C([O-])=O Gmelin:2352354 (2S)-2-ammonio-3-sulfanylpropanoate D-cysteine zwitterion chebi_ontology (2S)-2-ammonio-3-mercaptopropanoate D-cysteine CHEBI:35236 D-cysteine zwitterion 0 C3H7NO2S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) XUJNEKJLAYXESH-UHFFFAOYSA-N 121.15922 121.01975 [NH3+]C(CS)C([O-])=O Gmelin:49992 2-ammonio-3-sulfanylpropanoate cysteine zwitterion chebi_ontology (+)H3N-CH(CH2SH)-COO(-) 2-ammonio-3-mercaptopropanoate CHEBI:35237 cysteine zwitterion The zwitterionic form of an amino acid having a negatively charged carboxyl group and a positively charged amino group. amino acid zwitterion chebi_ontology CHEBI:35238 amino acid zwitterion An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amnio group of serine. 0 C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) MTCFGRXMJLQNBG-UHFFFAOYSA-N 105.09262 105.04259 [NH3+]C(CO)C([O-])=O Beilstein:3935647 Gmelin:2060272 2-ammonio-3-hydroxypropanoate serine zwitterion chebi_ontology CHEBI:35243 serine zwitterion A serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of D-serine. 0 C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 MTCFGRXMJLQNBG-UWTATZPHSA-N 105.09262 105.04259 [NH3+][C@H](CO)C([O-])=O MetaCyc:D-SERINE (2R)-2-ammonio-3-hydroxypropanoate D-serine zwitterion chebi_ontology D-serine CHEBI:35247 D-serine zwitterion CHEBI:22721 chebi_ontology CHEBI:35259 benzofurans A derivative of ammonium, NH4(+), in which all four of the hydrogens bonded to nitrogen have been replaced with univalent (usually organyl) groups. +1 NR4 14.00670 14.00307 [*][N+]([*])([*])[*] CHEBI:26470 CHEBI:8693 KEGG:C06703 quaternary ammonium ion chebi_ontology Quaternary amine quaternary ammonium quaternary ammonium ions CHEBI:35267 quaternary ammonium ion A derivative of ammonium, NH4(+), in which one (or more) of the hydrogens bonded to the nitrogen have been replaced with univalent organyl groups. The substituting carbon of the organyl group must not itself be directly attached to a heteroatom (thereby excluding protonated amides, hemiaminals, etc). chebi_ontology ammonium ion derivatives azanium ion derivative azanium ion derivatives CHEBI:35274 ammonium ion derivative Neutral molecules having charge-separated forms with an onium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom. betaines chebi_ontology onium betaines CHEBI:35281 onium betaine Any neutral molecule having charge-separated forms with a quaternary ammonium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom. chebi_ontology ammonium betaines CHEBI:35284 ammonium betaine Cations of structure R2C=N(+)R2. iminium ion chebi_ontology iminium cations iminium ions CHEBI:35286 iminium ion chebi_ontology fused compounds fused polycyclic compounds fused-ring polycyclic compound fused-ring polycyclic compounds polycyclic fused-ring compounds CHEBI:35293 fused compound A polyclic compound in which all of the ring members are carbon atoms. chebi_ontology carbopolycyclic compounds CHEBI:35294 carbopolycyclic compound chebi_ontology homopolycyclic compounds CHEBI:35295 homopolycyclic compound chebi_ontology ortho-fused polycyclic arenes CHEBI:35296 ortho-fused polycyclic arene A polycyclic aromatic hydrocarbon consisting of fused benzene rings in a rectilinear arrangement. 0 C10H8.(C4H2)n Wikipedia:Acene acene acenes chebi_ontology Acen Azen polyacenes CHEBI:35297 acene glycosiduronic acid chebi_ontology glycosiduronic acids CHEBI:35314 glycosiduronic acid deoxy hexoside chebi_ontology deoxy hexosides CHEBI:35315 deoxy hexoside A pyridoisoquinoline comprising emetam having a hydroxy group at the 6'-position and methoxy substituents at the 7'-, 10- and 11-positions. 0 C28H38N2O4 InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1 DTGZHCFJNDAHEN-OZEXIGSWSA-N 466.61240 466.28316 [H][C@]1(C[C@@]2([H])NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC Beilstein:100615 CAS:483-17-0 KEGG:C09390 KNApSAcK:C00001835 LINCS:LSM-3808 PMID:11411558 PMID:11913711 PMID:11996324 PMID:12880315 PMID:13437707 PMID:18327911 PMID:20061395 PMID:20495341 PMID:21228475 PMID:2715231 PMID:6716976 Reaxys:100615 7',10,11-trimethoxyemetan-6'-ol Cephaeline chebi_ontology Cephaelin CHEBI:3533 cephaeline Any drug that enhances the activity of the central nervous system. Wikipedia:Central_nervous_system_stimulants central nervous system stimulant chebi_ontology CNS stimulant analeptic analeptic agent analeptic drug analeptics central stimulant CHEBI:35337 central nervous system stimulant Amines that constitute a class of central nervous system stimulants based on the structure of the parent amphetamine 1-phenylpropan-2-amine. chebi_ontology amphetamine drug CHEBI:35338 amphetamines Any of naturally occurring compounds and synthetic analogues, based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. Natural steroids are derived biogenetically from squalene which is a triterpene. Any of naturally occurring compounds and synthetic analogues, based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. Natural steroids are derived biogenetically from triterpenoids. 0 C19H31R 259.450 259.24258 C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CCCC4)C CHEBI:13687 CHEBI:26768 CHEBI:9263 KEGG COMPOUND:C00377 KEGG:C00377 MetaCyc:Steroids Steroid steroids chebi_ontology a steroid CHEBI:35341 steroid The alpha-stereoisomer of 17-hydroxy steroid. CHEBI:13585 CHEBI:19174 CHEBI:782 KEGG:C03336 chebi_ontology 17-alpha-Hydroxysteroid 17alpha-hydroxy steroids CHEBI:35342 17alpha-hydroxy steroid CHEBI:1300 CHEBI:13596 CHEBI:19803 KEGG:C02506 chebi_ontology 21-Hydroxysteroid 21-hydroxy steroids 21-hydroxysteroids CHEBI:35344 21-hydroxy steroid Any 11-hydroxy steroid in which the hydroxy group at position 11 has beta- configuration. 0 C19H31OR 275.450 275.23749 C12(CCCCC1CCC3C2[C@H](CC4(C3CCC4*)C)O)C CHEBI:13774 CHEBI:19134 CHEBI:738 KEGG:C01058 chebi_ontology 11beta-Hydroxysteroid 11beta-hydroxy steroids 11beta-hydroxysteroids an 11beta-hydroxysteroid CHEBI:35346 11beta-hydroxy steroid CHEBI:24748 CHEBI:5814 KEGG:C02159 chebi_ontology Hydroxysteroid hydroxy steroids hydroxysteroids CHEBI:35350 hydroxy steroid Any heteroorganic entity containing at least one carbon-nitrogen bond. organonitrogen compounds chebi_ontology organonitrogens CHEBI:35352 organonitrogen compound An imide in which the two acyl substituents on nitrogen are carboacyl groups. 0 C2NO2R3 70.027 69.99290 [*]N(C([*])=O)C([*])=O chebi_ontology dicarboximides CHEBI:35356 dicarboximide An amide of a sulfonic acid RS(=O)2NR'2. 0 NO2SR3 78.07100 77.96497 [*]S(=O)(=O)N([*])[*] PMID:11498380 PMID:2434548 PMID:26811268 PMID:26832216 Wikipedia:Sulfonamide sulfonamides chebi_ontology sulfonamides CHEBI:35358 sulfonamide Any aliphatic monocarboxylic acid derived from or contained in esterified form in an animal or vegetable fat, oil or wax. Natural fatty acids commonly have a chain of 4 to 28 carbons (usually unbranched and even-numbered), which may be saturated or unsaturated. By extension, the term is sometimes used to embrace all acyclic aliphatic carboxylic acids. 0 CHO2R 45.01740 44.99765 OC([*])=O CHEBI:13633 CHEBI:24024 CHEBI:4984 KEGG:C00162 PMID:14287444 PMID:14300208 PMID:14328676 Wikipedia:Fatty_acid Fatty acid fatty acids chebi_ontology Fettsaeure Fettsaeuren acide gras acides gras acido graso acidos grasos fatty acids CHEBI:35366 fatty acid Parent monosaccharides are polyhydroxy aldehydes H[CH(OH)]nC(=O)H or polyhydroxy ketones H-[CHOH]n-C(=O)[CHOH]m-H with three or more carbon atoms. The generic term 'monosaccharide' (as opposed to oligosaccharide or polysaccharide) denotes a single unit, without glycosidic connection to other such units. It includes aldoses, dialdoses, aldoketoses, ketoses and diketoses, as well as deoxy sugars, provided that the parent compound has a (potential) carbonyl group. CHEBI:25407 CHEBI:6984 KEGG:C06698 Monosaccharide monosaccharides chebi_ontology Monosaccharid Monosacharid monosacarido monosacaridos CHEBI:35381 monosaccharide An alpha-amino-acid anion that is the conjugate base of aspartic acid. -1 C4H6NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1 CKLJMWTZIZZHCS-UHFFFAOYSA-M 132.09478 132.03023 [NH3+]C(CC([O-])=O)C([O-])=O CHEBI:22659 CHEBI:29992 aspartate(1-) hydrogen aspartate chebi_ontology 2-ammoniobutanedioate 2-ammoniosuccinate aspartic acid monoanion CHEBI:35391 aspartate(1-) A benzazepine alkaloid isolated from Cephalotaxus harringtonia. 0 C18H21NO4 InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1 YMNCVRSYJBNGLD-KURKYZTESA-N 315.36368 315.14706 [H][C@@]12[C@H](O)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21 Beilstein:628324 CAS:24316-19-6 KEGG:C10580 KNApSAcK:C00002324 KNApSAcK:C00027319 Reaxys:628324 Cephalotaxine cephalotaxine chebi_ontology (-)-Cephalotaxine (1S,3aR,14bS)-2-methoxy-1,5,6,8,9,14b-hexahydro-4H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepin-1-ol CHEBI:3540 cephalotaxine An oxoanion is an anion derived from an oxoacid by loss of hydron(s) bound to oxygen. CHEBI:33274 CHEBI:33436 oxoanion chebi_ontology oxoacid anions oxoanions CHEBI:35406 oxoanion Any alpha-amino-acid residue that is positively charged. chebi_ontology alpha-amino-acid residue cations CHEBI:35415 alpha-amino-acid residue cation chebi_ontology alpha-amino-acid residue anions CHEBI:35416 alpha-amino-acid residue anion ortho-fused polycyclic hydrocarbon chebi_ontology ortho-fused polycyclic hydrocarbons CHEBI:35427 ortho-fused polycyclic hydrocarbon A substance used in the prophylaxis or therapy of infectious diseases. chebi_ontology anti-infective agents anti-infective drugs antiinfective agents antiinfective drug CHEBI:35441 antiinfective agent A substance used to treat or prevent parasitic infections. Wikipedia:Antiparasitic chebi_ontology antiparasitic drugs antiparasitics parasiticides CHEBI:35442 antiparasitic agent Substance intended to kill parasitic worms (helminths). anthelminthic chebi_ontology anthelminthics anthelmintic anthelmintics antihelminth antihelmintico vermifuge CHEBI:35443 anthelminthic drug A substance used in the treatment or control of nematode infestations. chebi_ontology antinematodal agent antinematodal drugs antinematodals CHEBI:35444 antinematodal drug An EC 3.4.15.* (peptidyl-dipeptidase) inhibitor that interferes with the action of peptidyl-dipeptidase A (EC 3.4.15.1). Wikipedia:ACE_inhibitor chebi_ontology ACE inhibitor ACE inhibitors DCP inhibitor DCP inhibitors EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitors EC 3.4.15.1 inhibitor EC 3.4.15.1 inhibitors PDH inhibitor PDH inhibitors angiotensin I-converting enzyme inhibitor angiotensin I-converting enzyme inhibitors angiotensin-converting enzyme inhibitor angiotensin-converting enzyme inhibitors carboxycathepsin inhibitor carboxycathepsin inhibitors dipeptidase inhibitor dipeptidase inhibitors dipeptide hydrolase inhibitor dipeptide hydrolase inhibitors dipeptidyl carboxypeptidase I inhibitor dipeptidyl carboxypeptidase I inhibitors dipeptidyl carboxypeptidase inhibitor dipeptidyl carboxypeptidase inhibitors endothelial cell peptidyl dipeptidase inhibitor endothelial cell peptidyl dipeptidase inhibitors kininase II inhibitor kininase II inhibitors peptidase P inhibitor peptidase P inhibitors peptidyl dipeptidase A inhibitor peptidyl dipeptidase A inhibitors peptidyl dipeptidase I inhibitor peptidyl dipeptidase I inhibitors peptidyl dipeptidase-4 inhibitor peptidyl dipeptidase-4 inhibitors peptidyl dipeptide hydrolase inhibitor peptidyl dipeptide hydrolase inhibitors peptidyl-dipeptidase A (EC 3.4.15.1) inhibitor peptidyl-dipeptidase A (EC 3.4.15.1) inhibitors peptidyl-dipeptidase A inhibitor peptidyl-dipeptidase A inhibitors peptidyl-dipeptide hydrolase inhibitor peptidyl-dipeptide hydrolase inhibitors peptidyldipeptide hydrolase inhibitor peptidyldipeptide hydrolase inhibitors CHEBI:35457 EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor A bisbenzylisoquinoline alkaloid from tubers of Stephania; stimulates recovery of immunologic function in lymphatic system after administration of antineoplastic agents or x-irradiation. PMID: 32366720; PMID: 31690059 0 C37H38N2O6 InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1 YVPXVXANRNDGTA-WDYNHAJCSA-N 606.709 606.27299 C12=C3C=4[C@@H](N(CCC4C=C1OCO2)C)CC=5C=CC(=CC5)OC=6C(=CC=C(C6)C[C@H]7N(CCC8=C7C=C(C(=C8)OC)O3)C)OC Beilstein:75231 CAS:481-49-2 KEGG:C09391 KEGG:D01035 KNApSAcK:C00001836 PMID:26703475 Reaxys:75231 (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2(16,19).1(3,10).1(21,25).0(4,8).0(14,39).0(31,35)]nonatriaconta-1(33),3,8,10(39),16,18,21(36),22,24,31,34,37-dodecaene Cepharanthine chebi_ontology (+)-Cepharanthine 6',12'-Dimethoxy-2,2'-dimethyl-6,7-(methylenebis(oxy))oxyacanthan CHEBI:3546 cepharanthine Antidepressants are mood-stimulating drugs used primarily in the treatment of affective disorders and related conditions. chebi_ontology antidepressant drugs antidepressants thymoanaleptics thymoleptic drugs thymoleptics CHEBI:35469 antidepressant A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system. chebi_ontology CNS agent CNS drugs central nervous system agents CHEBI:35470 central nervous system drug A loosely defined grouping of drugs that have effects on psychological function. Wikipedia:Psychotropic_drug chebi_ontology psychoactive agent psychoactive drugs psychopharmaceuticals psychotropic drugs CHEBI:35471 psychotropic drug A substance that reduces or suppresses inflammation. chebi_ontology anti-inflammatory drugs antiinflammatory agent antiinflammatory drug antiinflammatory drugs CHEBI:35472 anti-inflammatory drug A traditional grouping of drugs said to have a soothing or calming effect on mood, thought or behaviour. chebi_ontology ataractics tranquilising drug tranquilizing drugs tranquillising agent tranquillizing agents CHEBI:35473 tranquilizing drug An anti-inflammatory drug that is not a steroid. In addition to anti-inflammatory actions, non-steroidal anti-inflammatory drugs have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Wikipedia:Non-steroidal_anti-inflammatory_drug chebi_ontology NSAID NSAIDs non-steroidal anti-inflammatory agent non-steroidal anti-inflammatory drugs CHEBI:35475 non-steroidal anti-inflammatory drug Antipsychotic drugs are agents that control agitated psychotic behaviour, alleviate acute psychotic states, reduce psychotic symptoms, and exert a quieting effect. chebi_ontology Neuroleptikum antipsychotic agents antipsychotic drug antipsychotic drugs antipsychotics antipsychotiques grosser Tranquilizer major tranquilizers major tranquilizing agents neuroleptic neuroleptic agents neuroleptics neuroleptique neuroleptiques CHEBI:35476 antipsychotic agent Antimanic drugs are agents used to treat bipolar disorders or mania associated with other affective disorders. chebi_ontology antimanic agent antimanic drugs antimanics CHEBI:35477 antimanic drug An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms. chebi_ontology CHEBI:35480 analgesic A drug that has principally analgesic, antipyretic and anti-inflammatory actions. Non-narcotic analgesics do not bind to opioid receptors. chebi_ontology CHEBI:35481 non-narcotic analgesic A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood. chebi_ontology narcotic narcotic analgesic narcotic analgesics narcotics opioid analgesics CHEBI:35482 opioid analgesic A loosely defined group of drugs that tend to reduce the activity of the central nervous system. chebi_ontology CNS depressants central nervous system depressants CHEBI:35488 central nervous system depressant A drug that prevents or reduces fever by lowering the body temperature from a raised state. An antipyretic will not affect the normal body temperature if one does not have fever. Antipyretics cause the hypothalamus to override an interleukin-induced increase in temperature. The body will then work to lower the temperature and the result is a reduction in fever. Wikipedia:Antipyretic chebi_ontology anti-pyretic CHEBI:35493 antipyretic Any fluoroarene that is a benzene or a substituted benzene carrying at least one fluoro group. chebi_ontology CHEBI:35496 fluorobenzenes An addition compound contains two or more simpler compounds that can be packed in a definite ratio into a crystal. The term covers donor-acceptor complexes (adducts) and a variety of lattice compounds. chebi_ontology addition compounds CHEBI:35504 addition compound An addition compound that contains water in weak chemical combination with another compound. chebi_ontology Hydrat hidrato hidratos hydrates CHEBI:35505 hydrate chebi_ontology alkaloid fundamental parents CHEBI:35506 alkaloid fundamental parent natural product fundamental parents chebi_ontology CHEBI:35507 natural product fundamental parent chebi_ontology steroid fundamental parents CHEBI:35508 steroid fundamental parent A drug which lowers the blood glucose level. chebi_ontology antidiabetic antihyperglycemic antihyperglycemic agent antihyperglycemic agents antihyperglycemic drug antihyperglycemic drugs antihyperglycemics hypoglycemic agents hypoglycemic drug hypoglycemic drugs CHEBI:35526 hypoglycemic agent 0 C23H36O2 InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16-,17-,18+,19+,20-,22-,23+/m0/s1 AQARKTASOBROAE-KPSWSRIPSA-N 344.53074 344.27153 [H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C 5beta-cardanolide chebi_ontology CHEBI:35542 5beta-cardanolide 0 C23H36O2 InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16?,17-,18+,19+,20-,22-,23+/m0/s1 AQARKTASOBROAE-OCYOQFCJSA-N 344.53074 344.27153 [H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C cardanolide chebi_ontology CHEBI:35543 cardanolide A compound or agent that combines with cyclooxygenases (EC 1.14.99.1) and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of icosanoids, prostaglandins, and thromboxanes. chebi_ontology (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate,hydrogen-donor:oxygen oxidoreductase inhibitor (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate,hydrogen-donor:oxygen oxidoreductase inhibitors (PG)H synthase inhibitor (PG)H synthase inhibitors COX inhibitor EC 1.14.99.1 (cyclooxygenase) inhibitor EC 1.14.99.1 (cyclooxygenase) inhibitors EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitors EC 1.14.99.1 inhibitor EC 1.14.99.1 inhibitors PG synthetase inhibitor PG synthetase inhibitors cyclooxygenase (EC 1.14.99.1) inhibitor cyclooxygenase (EC 1.14.99.1) inhibitors cyclooxygenase inhibitor cyclooxygenase inhibitors fatty acid cyclooxygenase inhibitor fatty acid cyclooxygenase inhibitors prostaglandin G/H synthase inhibitor prostaglandin G/H synthase inhibitors prostaglandin endoperoxide synthetase inhibitor prostaglandin endoperoxide synthetase inhibitors prostaglandin synthase inhibitor prostaglandin synthase inhibitors prostaglandin synthetase inhibitor prostaglandin synthetase inhibitors CHEBI:35544 EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor heterocyclic parent hydrides chebi_ontology heterocyclic fundamental parent heterocyclic organic fundamental parents organic heterocyclic fundamental parents CHEBI:35552 heterocyclic organic fundamental parent A drug that affects the rate or intensity of cardiac contraction, blood vessel diameter or blood volume. chebi_ontology cardiovascular agent cardiovascular drugs CHEBI:35554 cardiovascular drug Any molecular entity that consists of a ring having (formally) the maximum number of noncumulative double bonds. mancude-ring systems chebi_ontology mancude rings mancunide-ring systems CHEBI:35568 mancude ring chebi_ontology mancude organic heterobicyclic parents mancude-ring organic heterobicyclic parents CHEBI:35570 mancude organic heterobicyclic parent chebi_ontology mancude organic heterocyclic parents mancude-ring organic heterocyclic parents CHEBI:35571 mancude organic heterocyclic parent chebi_ontology organic mancude parents organic mancude-ring parents CHEBI:35573 organic mancude parent N-oxide chebi_ontology N-oxides CHEBI:35580 N-oxide A heterobicyclic aromatic organic compound comprising a pyrimidine ring fused to an imidazole ring; the parent compound of the purines. 0 C5H4N4 120.112 120.04360 HMDB:HMDB0001366 KEGG:C15587 MetaCyc:PURINE PMID:12865945 PMID:24088627 purine chebi_ontology CHEBI:35584 purine The 1H-tautomer of purine. 0 C5H4N4 InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) KDCGOANMDULRCW-UHFFFAOYSA-N 120.11210 120.04360 c1nc2c[nH]cnc2n1 Gmelin:2379911 1H-purine chebi_ontology CHEBI:35586 1H-purine The 3H-tautomer of purine. 0 C5H4N4 InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) KDCGOANMDULRCW-UHFFFAOYSA-N 120.11222 120.04360 c1nc2cnc[nH]c2n1 PMID:6149478 PMID:7178185 PMID:7296170 Reaxys:1210196 3H-purine chebi_ontology CHEBI:35588 3H-purine The 9H-tautomer of purine. 0 C5H4N4 InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) KDCGOANMDULRCW-UHFFFAOYSA-N 120.11222 120.04360 c1ncc2nc[nH]c2n1 Beilstein:606899 CAS:120-73-0 Gmelin:3120 Wikipedia:Purine 9H-purine chebi_ontology CHEBI:35589 9H-purine A negative ion consisting solely of carbon and oxygen atoms, and therefore having the general formula CxOy(n-) for some integers x, y and n. carbon oxoanion chebi_ontology carbon oxoanions oxocarbon anion oxocarbon anions CHEBI:35604 carbon oxoanion chebi_ontology carbon oxoacids oxoacids of carbon CHEBI:35605 carbon oxoacid A substance that inhibits or prevents the proliferation of neoplasms. chebi_ontology anticancer agent anticancer agents antineoplastic antineoplastic agents cytostatic CHEBI:35610 antineoplastic agent Any ether in which the oxygen is attached to at least one aryl substituent. chebi_ontology CHEBI:35618 aromatic ether A drug used to cause dilation of the blood vessels. chebi_ontology vasodilator vasodilator agents CHEBI:35620 vasodilator agent chebi_ontology thiazolidine CHEBI:35622 thiazolidines A drug used to prevent seizures or reduce their severity. chebi_ontology Antiepileptika Antiepileptikum Antikonvulsiva Antikonvulsivum anti-convulsant anti-convulsants anti-convulsive agent anti-convulsive agents anticonvulsants anticonvulsive agent anticonvulsive agents antiepileptic antiepileptics antiepileptique antiepileptiques CHEBI:35623 anticonvulsant Reference: PMID: 9144641 0 C18H22N2O InChI=1S/C18H22N2O/c1-2-4-16-14(3-1)15-5-7-20-10-13-11-21-8-6-12(13)9-17(20)18(15)19-16/h1-4,12-13,17,19H,5-11H2/t12-,13+,17-/m0/s1 GAGIJETXYAHUIP-AHIWAGSCSA-N 282.38016 282.17321 [H][C@@]12CCOC[C@@]1([H])CN1CCc3c([nH]c4ccccc34)[C@]1([H])C2 18-oxayohimban chebi_ontology (4aR,13bS,14aR)-1,2,4a,5,7,8,13,13b,14,14a-decahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizine oxayohimban CHEBI:35638 18-oxayohimban Adrenergic uptake inhibitors are drugs that block the transport of adrenergic transmitters into axon terminals or into storage vesicles within terminals. The tricyclic antidepressants and amphetamines are among the therapeutically important drugs that may act via inhibition of adrenergic transport. Many of these drugs also block transport of serotonin. chebi_ontology ARI NERI NRI adrenergic reuptake inhibitor adrenergic reuptake inhibitors adrenergic uptake inhibitors norepinephrine reuptake inhibitor norepinephrine reuptake inhibitors CHEBI:35640 adrenergic uptake inhibitor 0 C15H19N InChI=1S/C15H19N/c1-2-6-13-12(4-1)10-16-9-8-11-5-3-7-14(13)15(11)16/h1-2,4,6,11,14-15H,3,5,7-10H2/t11-,14-,15+/m0/s1 CDIONMUWHFYLPO-TUKIKUTGSA-N 213.31810 213.15175 [H][C@]12CCC[C@@]3([H])c4ccccc4CN(CC1)[C@]23[H] Beilstein:8326915 galanthan chebi_ontology CHEBI:35646 galanthan 0 C22H37N InChI=1S/C22H37N/c1-15-18-9-10-20-17-8-7-16-6-4-5-12-21(16,2)19(17)11-13-22(18,20)14-23(15)3/h15-20H,4-14H2,1-3H3/t15-,16?,17+,18+,19-,20-,21-,22-/m0/s1 ICKQFGPZAUSMPE-PFKVMXGZSA-N 315.53592 315.29260 [H][C@]12CC[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]13CN(C)[C@H]2C conanine chebi_ontology CHEBI:35655 conanine An inhibitor of HIV protease, an enzyme required for production of proteins needed for viral assembly. Wikipedia:Protease_inhibitor_(pharmacology) chebi_ontology HIV protease inhibitors CHEBI:35660 HIV protease inhibitor Any EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that inhibits HMG-CoA reductases. Hydroxymethylglutaryl-CoA reductase inhibitors have been shown to lower directly cholesterol synthesis. The Enzyme Commission designation is EC 1.1.1.34 for the NADPH-dependent enzyme and EC 1.1.1.88 for an NADH-dependent enzyme. PMID:1464741 PMID:15531285 PMID:20467214 Wikipedia:HMG-CoA_reductase chebi_ontology HMG-CoA reductase inhibitor HMG-CoA reductase inhibitors hydroxymethylglutaryl-CoA reductase inhibitor hydroxymethylglutaryl-CoA reductase inhibitors CHEBI:35664 EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism. Wikipedia:Antihypertensive_drug chebi_ontology antihypertensive antihypertensive agents antihypertensive drug antihypertensive drugs CHEBI:35674 antihypertensive agent A group of two-ring heterocyclic compounds consisting of a benzene ring fused to an azepine ring. benzazepine chebi_ontology benzazepines benzoazepines CHEBI:35676 benzazepine A substance used to treat hyperlipidemia (an excess of lipids in the blood). Wikipedia:Hypolipidemic_agent chebi_ontology antihyperlipemic antihyperlipemics antihyperlipidaemic agent antihyperlipidaemic agents antihyperlipidaemic drug antihyperlipidaemic drugs antihyperlipidemic antihyperlipidemic agent antihyperlipidemic agents antihyperlipidemic drug antihyperlipidemic drugs antihyperlipidemics antilipemic antilipemic drugs antilipemics hypolipidemic agent hypolipidemic agents lipid-lowering agent lipid-lowering agents lipid-lowering drug lipid-lowering drugs CHEBI:35679 antilipemic drug A secondary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has two other carbon atoms attached to it. 0 CH2OR2 30.026 30.01056 *C(*)O CHEBI:13425 CHEBI:13686 CHEBI:26617 CHEBI:58662 CHEBI:8741 CHEBI:9077 KEGG:C00432 KEGG:C01612 Secondary alcohol chebi_ontology R-CHOH-R' a secondary alcohol secondary alcohols CHEBI:35681 secondary alcohol Any organic sulfide in which the sulfur is attached to at least one aromatic group. aryl sulfide chebi_ontology aryl sulfides CHEBI:35683 aryl sulfide Any carboxylic acid containing two carboxy groups. CHEBI:23692 CHEBI:36172 CHEBI:4501 KEGG:C02028 Dicarboxylic acid chebi_ontology dicarboxylic acids CHEBI:35692 dicarboxylic acid dicarboxylic acid anion chebi_ontology dicarboxylic acid anions CHEBI:35693 dicarboxylic acid anion A compound formally derived from an oxoacid RkE(=O)l(OH)m (l > 0) and an alcohol, phenol, heteroarenol, or enol by linking with formal loss of water from an acidic hydroxy group of the former and a hydroxy group of the latter. CHEBI:23960 CHEBI:4859 KEGG COMPOUND:C00287 KEGG:C00287 Wikipedia:Ester Ester chebi_ontology esters CHEBI:35701 ester A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means. CHEBI:10074 CHEBI:27333 KEGG:C06708 Wikipedia:Xenobiotic Xenobiotic xenobiotic xenobiotics chebi_ontology xenobiotic compounds CHEBI:35703 xenobiotic An agent that suppresses immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-cells or by inhibiting the activation of helper cells. In addition, an immunosuppressive agent is a role played by a compound which is exhibited by a capability to diminish the extent and/or voracity of an immune response. chebi_ontology immunosuppressant immunosuppressive agents inmunosupresor CHEBI:35705 immunosuppressive agent A compound having a nitro group, -NO2 (free valence on nitrogen), which may be attached to carbon, nitrogen (as in nitramines), or oxygen (as in nitrates), among other elements (in the absence of specification, C-nitro compounds are usually implied). nitro compounds chebi_ontology CHEBI:35715 nitro compound A nitro compound having the nitro group (-NO2) attached to a carbon atom. C-nitro compounds chebi_ontology CHEBI:35716 C-nitro compound A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety. chebi_ontology hypnotics hypnotics and sedatives sedative drug sedatives sedatives and hypnotics CHEBI:35717 sedative An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce. chebi_ontology antifungal antifungal agents antifungal drug antifungal drugs antifungals CHEBI:35718 antifungal agent Any carboxylic ester resulting from the formal condensation of a carboxylic acid with the hydroxy group of propan-2-ol. 0 C4H7O2R 87.097 87.04460 C(OC(C)C)(*)=O chebi_ontology propan-2-yl ester propan-2-yl esters CHEBI:35725 isopropyl ester An azole in which the five-membered heterocyclic aromatic skeleton contains three N atoms and two C atoms. chebi_ontology triazole compounds CHEBI:35727 triazoles CHEBI:13210 CHEBI:23691 CHEBI:6976 KEGG:C04131 chebi_ontology dicarboxylic acid monoamides CHEBI:35735 dicarboxylic acid monoamide A carboxylic ester in which the carboxylic acid component can be any fatty acid. 0 CO2R2 44.00950 43.98983 [*]OC([*])=O CHEBI:27315 CHEBI:35747 CHEBI:78205 chebi_ontology FAEE a fatty acid ester fatty acid esters CHEBI:35748 fatty acid ester Any anion of a tricarboxylic acid formed by deprotonation of at least one carboxy group. tricarboxylic acid anion chebi_ontology tricarboxylic acid anions CHEBI:35753 tricarboxylic acid anion A carboxylic acid anion formed when the carboxy group of a monocarboxylic acid is deprotonated. -1 CO2R 44.01000 43.98983 [O-]C([*])=O CHEBI:13657 CHEBI:25382 CHEBI:3407 KEGG:C00060 chebi_ontology Carboxylate Monocarboxylate a monocarboxylate monocarboxylates monocarboxylic acid anions CHEBI:35757 monocarboxylic acid anion dicarboxylic acid diamide chebi_ontology dicarboxylic acid diamides CHEBI:35779 dicarboxylic acid diamide A phosphorus oxoanion that is the conjugate base of phosphoric acid. chebi_ontology Pi phosphate phosphate ions CHEBI:35780 phosphate ion CHEBI:24979 CHEBI:25804 chebi_ontology keto steroids ketosteroids oxo steroids oxosteroids CHEBI:35789 oxo steroid An azole based on a five-membered heterocyclic aromatic skeleton containing one N and one O atom. oxazole chebi_ontology oxazoles CHEBI:35790 oxazole An agent useful in the treatment or prevention of coccidiosis in man or animals. chebi_ontology anticoccidial agent coccidiostats CHEBI:35818 coccidiostat Any fatty acid in which the parent hydrocarbon chain has one or more alkyl substituents; a common component in animal and bacterial lipids. The fatty acyl chain is usually saturated and the substituent a methyl group; however, unsaturated BCFAs are found in marine animals, and branches other than methyl are found in microbial lipids. CHEBI:22919 CHEBI:3166 KEGG:C05996 PMID:18318842 chebi_ontology BCFA BCFAs Branched chain fatty acid branched fatty acid branched fatty acids branched-chain fatty acids CHEBI:35819 branched-chain fatty acid Any antimicrobial drug which is used to treat or prevent protozoal infections. Wikipedia:Antiprotozoal_agent chebi_ontology antiprotozoal agent antiprotozoal agents antiprotozoal drugs CHEBI:35820 antiprotozoal drug A substance used to lower plasma cholesterol levels. CHEBI:64906 chebi_ontology anticholesteremic anticholesteremic agent anticholesteremic drugs antihypercholesterolemic antihypercholesterolemic agent antihypercholesterolemic agents antihypercholesterolemic drug antihypercholesterolemic drugs antihypercholesterolemics cholesterol inhibitor cholesterol-lowering agent cholesterol-lowering agents cholesterol-lowering drug cholesterol-lowering drugs hypocholesteremic agent CHEBI:35821 anticholesteremic drug A drug used to treat rheumatoid arthritis. chebi_ontology anti-rheumatic drugs antirheumatic agent antirheumatic drugs CHEBI:35842 antirheumatic drug A drug that increases uric acid excretion by the kidney (uricosuric drug), decreases uric acid production (antihyperuricemic), or alleviates the pain and inflammation of acute attacks of gout. chebi_ontology gout suppressants CHEBI:35845 gout suppressant A compound or agent that combines with lipoxygenase and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of the icosanoid products hydroxyicosatetraenoic acid and various leukotrienes. chebi_ontology lipooxygenase inhibitor lipoxygenase inhibitors CHEBI:35856 lipoxygenase inhibitor Any monocarboxylic acid which also contains a separate (alcoholic or phenolic) hydroxy substituent. chebi_ontology hydroxy acid hydroxy monocarboxylic acids CHEBI:35868 hydroxy monocarboxylic acid chebi_ontology imidazopyrimidines CHEBI:35875 imidazopyrimidine pnictogen hydride chebi_ontology pnictogen hydrides CHEBI:35881 pnictogen hydride A substance used for its pharmacological action on any aspect of neurotransmitter systems. Neurotransmitter agents include agonists, antagonists, degradation inhibitors, uptake inhibitors, depleters, precursors, and modulators of receptor function. chebi_ontology neurotransmitter agents CHEBI:35942 neurotransmitter agent A hydroxy monocarboxylic acid that has a hydroxy group beta to the carboxy group. chebi_ontology 3-hydroxy acid 3-hydroxy monocarboxylic acids beta-hydroxy acid beta-hydroxy acids beta-hydroxy carboxylic acid beta-hydroxy carboxylic acids CHEBI:35969 3-hydroxy monocarboxylic acid Any amino acid carrying two amino groups. chebi_ontology CHEBI:35987 diamino acid An octadecenoic acid with a double bond at C-9. 0 C18H34O2 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20) ZQPPMHVWECSIRJ-UHFFFAOYSA-N 282.46136 282.25588 [H]C(CCCCCCCC)=C([H])CCCCCCCC(O)=O Beilstein:1726541 CAS:2027-47-6 PMID:20110887 PMID:22908585 PMID:23578483 PMID:24478215 Reaxys:1726541 octadec-9-enoic acid chebi_ontology 18:1, n-9 9-octadecenoic acid C18:1, n-9 Delta(9)-octadecenoic acid CHEBI:36021 octadec-9-enoic acid A drug used to treat or prevent microbial infections. chebi_ontology antimicrobial drugs CHEBI:36043 antimicrobial drug A substance used in the prophylaxis or therapy of virus diseases. chebi_ontology anti-viral drug anti-virus drug antiviral drugs CHEBI:36044 antiviral drug A drug used to treat or prevent bacterial infections. Wikipedia:Antibacterial chebi_ontology antibacterial drugs CHEBI:36047 antibacterial drug Esters of benzoic acid or substituted benzoic acids. benzoate ester chebi_ontology benzoate esters benzoic acid esters CHEBI:36054 benzoate ester Any monocarboxylic acid anion carrying at least one hydroxy substituent. chebi_ontology hydroxy monocarboxylic acid anions hydroxymonocarboxylic acid anion hydroxymonocarboxylic acid anions CHEBI:36059 hydroxy monocarboxylic acid anion inorganic chloride salts CHEBI:36093 inorganic chloride salt chebi_ontology organic chloride salts CHEBI:36094 organic chloride salt Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included). CHEBI:13684 CHEBI:26517 Wikipedia:Quinone quinone quinones chebi_ontology Chinon quinones CHEBI:36141 quinone A compound in which two monosaccharides are joined by a glycosidic bond. CHEBI:23844 CHEBI:4654 KEGG:C01911 Disaccharide disaccharides chebi_ontology Disaccharid Disacharid disacarido disacaridos CHEBI:36233 disaccharide A monoester of a dicarboxylic acid. chebi_ontology dicarboxylic acid monoesters CHEBI:36244 dicarboxylic acid monoester Any member of a group of drugs that reversibly inhibit the propagation of signals along nerves. Wide variations in potency, stability, toxicity, water-solubility and duration of action determine the route used for administration, e.g. topical, intravenous, epidural or spinal block. local anaesthetic chebi_ontology Lokalanaesthetikum anesthesique local local anaesthetics local anesthetics CHEBI:36333 local anaesthetic Lepton is a fermion that does not experience the strong force (strong interaction). The term is derived from the Greek lambdaepsilonpitauomicronsigma (small, thin). chebi_ontology leptons CHEBI:36338 lepton Baryon is a fermion that does experience the strong force (strong interaction). The term is derived from the Greek betaalpharhoupsilonsigma (heavy). chebi_ontology baryons CHEBI:36339 baryon Particle of half-integer spin quantum number following Fermi-Dirac statistics. Fermions are named after Enrico Fermi. fermion chebi_ontology fermions CHEBI:36340 fermion A particle smaller than an atom. Wikipedia:Subatomic_particle chebi_ontology subatomic particles CHEBI:36342 subatomic particle A subatomic particle known to have substructure (i.e. consisting of smaller particles). chebi_ontology composite particles CHEBI:36343 composite particle Hadron is a subatomic particle which experiences the strong force. chebi_ontology hadrons CHEBI:36344 hadron A nucleus or any of its constituents in any of their energy states. nuclear particle chebi_ontology CHEBI:36347 nuclear particle Any molecular entity consisting of more than one atom. chebi_ontology polyatomic entities CHEBI:36357 polyatomic entity An ion consisting of more than one atom. chebi_ontology polyatomic ions CHEBI:36358 polyatomic ion phosphorus oxoacid derivative chebi_ontology CHEBI:36359 phosphorus oxoacid derivative chebi_ontology CHEBI:36360 phosphorus oxoacids and derivatives 2393 A quinoline alkaloid that has formula C18H26ClN3. An aminoquinoline that is quinoline which is substituted at position 4 by a [5-(diethylamino)pentan-2-yl]amino group at at position 7 by chlorine. It is used for the treatment of malaria, hepatic amoebiasis, lupus erythematosus, light-sensitive skin eruptions, and rheumatoid arthritis. PMID: 16837072; PMID: 27344959; PMID: 27916837; PMID: 32150618; PMID: 32020029 https://www.drugbank.ca/drugs/DB00608 0 C18H26ClN3 InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) WHTVZRBIWZFKQO-UHFFFAOYSA-N 319.87200 319.18153 CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 Beilstein:482809 CAS:54-05-7 ChemIDplus:54-05-7 DrugBank:DB00608 Drug_Central:607 Gmelin:781126 HMDB:HMDB0014746 KEGG COMPOUND:54-05-7 KEGG COMPOUND:C07625 KEGG DRUG:D02366 KEGG:C07625 KEGG:D02366 LINCS:LSM-1901 NIST Chemistry WebBook:54-05-7 PDBeChem:CLQ PMID:11198399 PMID:17594118 PMID:18052874 PMID:19426658 PMID:23288916 PMID:23580861 PMID:23635029 PMID:23644906 PMID:23706562 PMID:23852712 PMID:23891850 PMID:25285162 Patent:DE683692 Patent:US2233970 Reaxys:482809 Wikipedia:Chloroquine Chloroquine N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine chebi_ontology Aralen Artrichin Bemaphate C18H26ClN3 CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 Capquin Chlorochin InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) InChIKey=WHTVZRBIWZFKQO-UHFFFAOYSA-N N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine Nivaquine B Resoquine Reumachlor Sanoquin chloroquine chloroquinum cloroquina CHEBI:3638 Chloroquine chloroquine 0 C25H32N2 InChI=1S/C25H32N2/c1-2-18-17-27-14-12-20-8-4-6-10-23(20)25(27)16-21(18)15-24-22-9-5-3-7-19(22)11-13-26-24/h3-10,18,21,24-26H,2,11-17H2,1H3/t18-,21-,24+,25-/m0/s1 KSQYVPHTTWSOHG-CKBKHPSWSA-N 360.53506 360.25655 [H][C@]1(C[C@@]2([H])NCCc3ccccc23)C[C@]2([H])N(CCc3ccccc23)C[C@@H]1CC emetan chebi_ontology CHEBI:36380 emetan chebi_ontology saturated heterocyclic parent hydride saturated heterocyclic parent hydrides saturated organic heterocyclic parents CHEBI:36388 saturated organic heterocyclic parent chebi_ontology saturated heteromonocyclic parent hydride saturated heteromonocyclic parent hydrides saturated organic heteromonocyclic parents CHEBI:36389 saturated organic heteromonocyclic parent chebi_ontology mancude organic heterotricyclic parents mancude-ring organic heterotricyclic parents CHEBI:36416 mancude organic heterotricyclic parent 2403 A substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropanamine moiety. PMID: 27344959, PMID: 24841269, PMID: 32387014 https://www.drugbank.ca/drugs/DB00477 0 C17H19ClN2S InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 ZPEIMTDSQAKGNT-UHFFFAOYSA-N 318.86400 318.09575 CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12 Beilstein:289793 CAS:50-53-3 ChemIDplus:50-53-3 CiteXplore:1650428 CiteXplore:2427628 DrugBank:DB00477 Drug_Central:621 HMDB:HMDB0014620 KEGG COMPOUND:50-53-3 KEGG COMPOUND:C06906 KEGG DRUG:D00270 KEGG:C06906 KEGG:D00270 LINCS:LSM-4017 NIST Chemistry WebBook:50-53-3 PDBeChem:Z80 PMID:14354584 PMID:14404586 PMID:15170372 PMID:1650428 PMID:16653219 PMID:20825390 PMID:2427628 PMID:7192992 Patent:US2645640 Reaxys:289793 Wikipedia:Chlorpromazine 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine Chlorpromazine chebi_ontology 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethyl-1-propanamine 3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine Aminazine C17H19ClN2S CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12 CPZ Chlorderazin Chloropromazine Chlorpromados Contomin InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 InChIKey=ZPEIMTDSQAKGNT-UHFFFAOYSA-N Largactil N-(3-dimethylaminopropyl)-3-chlorophenothiazine Thorazine chlorpromazine chlorpromazinum clorpromazina CHEBI:3647 Chlorpromazine chlorpromazine The hydrochloride salt of chlorpromazine. PMID: 24841273 0 C17H19ClN2S.HCl InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H FBSMERQALIEGJT-UHFFFAOYSA-N 355.32558 354.07243 [H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12 Beilstein:3779989 CAS:69-09-0 DrugBank:DB00477 KEGG:C07952 KEGG:D00789 PMID:18968700 PMID:18969944 PMID:20541454 PMID:22527301 PMID:24521912 PMID:6196640 Reaxys:3779989 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine hydrochloride Chlorpromazine hydrochloride chebi_ontology 2-chloro-10-(3-(dimethylamino)propyl)phenothiazine monohydrochloride 2-chloro-N,N-dimethyl-10H-phenothiazine-10-propanamine monohydrochloride Aminazin Ampliactil Chlorazin Chloropromazine monohydrochloride Hibernal Largactil Plegomazin Propaphenin Thorazine chlorpromazinium chloride CHEBI:3649 chlorpromazine hydrochloride Any compound containing the carbonyl group, C=O. The term is commonly used in the restricted sense of aldehydes and ketones, although it actually includes carboxylic acids and derivatives. carbonyl compounds chebi_ontology CHEBI:36586 carbonyl compound Organic compounds containing an oxygen atom, =O, doubly bonded to carbon or another element. oxo compounds chebi_ontology organic oxo compounds CHEBI:36587 organic oxo compound Any terpenoid derived from a triterpene. The term includes compounds in which the C30 skeleton of the parent triterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups). CHEBI:27151 CHEBI:9748 KEGG:C06085 Triterpenoid chebi_ontology triterpenoides triterpenoids CHEBI:36615 triterpenoid An organochlorine compound is a compound containing at least one carbon-chlorine bond. 0 ClR 35.453 34.96885 *Cl MetaCyc:Chlorides Wikipedia:Organochloride organochlorine compound chebi_ontology an organochlorine molecule chloroorganic compounds chlororganische Verbindungen organochloride organochloride compound organochloride compounds organochlorides organochlorine compounds CHEBI:36683 organochlorine compound A compound containing at least one carbon-halogen bond. organohalogen compounds CHEBI:36684 organohalogen compound A carboxylic acid containing at least one chloro group. chebi_ontology chlorocarboxylic acids CHEBI:36685 chlorocarboxylic acid heterotricyclic compound heterotricyclic compounds chebi_ontology heterotricyclic compounds CHEBI:36688 heterotricyclic compound Any of a class of steroid hormones that are produced in the adrenal cortex. chebi_ontology adrenal cortex hormones corticosteroid hormones CHEBI:36699 corticosteroid hormone Any member of the class of quinolines in which the quinoline skeleton is substituted by one or more amino or substituted-amino groups. aminoquinoline chebi_ontology aminoquinolines CHEBI:36709 aminoquinoline An N,N-disubstituted benzenesulfonamide bearing an unsubstituted amino group at the 4-position, used for the treatment of HIV infection. A second-generation HIV protease inhibitor, darunavir was designed to form robust interactions with the protease enzyme from many strains of HIV, including those from treatment-experienced patients with multiple resistance mutations to other protease inhibitors. 0 C27H37N3O7S InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 CJBJHOAVZSMMDJ-HEXNFIEUSA-N 547.66400 547.23522 [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 CHEBI:39487 CHEBI:589942 Beilstein:7960555 CAS:206361-99-1 DrugBank:DB01264 Drug_Central:4143 KEGG:D03656 PDBeChem:017 PMID:15771427 PMID:16480273 PMID:25017682 Reaxys:7960555 Wikipedia:Darunavir (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate Darunavir chebi_ontology (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N(1)-isobutylsulfanilamido)propyl)carbamate (3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate (3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-neopentylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate N-((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-benzylpropyl)((1S,2R,5R)-4,6-dioxabicyclo(3.3.0)oct-2-yloxy)carboxamide TMC114 [(S)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-2-hydroxy-1-((R)-phenylmethyl)-propyl]-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester darunavir darunavirum {(1S,2R)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester CHEBI:367163 darunavir A bicyclic compound in which all the ring atoms are carbon. chebi_ontology carbobicyclic compounds CHEBI:36785 carbobicyclic compound Compounds containing a tetralin skeleton. chebi_ontology 1,2,3,4-tetrahydronaphthalenes CHEBI:36786 tetralins A salt formally resulting from the reaction of hydrochloric acid with an organic base. chebi_ontology Hydrochlorid hydrochloride salts hydrochlorides CHEBI:36807 hydrochloride antidepresivo triciclico antidepresivos triciclicos tricyclic antidepressant drugs tricyclic antidepressants tricyclic antidepressive agents CHEBI:36809 tricyclic antidepressant Two or more cyclic systems (single rings or fused systems) which are directly joined to each other by double or single bonds are named ring assemblies when the number of such direct ring junctions is one less than the number of cyclic systems involved. ring assemblies ring assembly chebi_ontology CHEBI:36820 ring assembly pseudohalide group chebi_ontology halogenoid group pseudohalido group pseudohalo groups pseudohalogen group CHEBI:36823 pseudohalo group pseudohalide ions chebi_ontology pseudohalide anions pseudohalides pseudohalogen anion pseudohalogen ion CHEBI:36828 pseudohalide anion chebi_ontology polyatomic monoanions CHEBI:36829 polyatomic monoanion -1 chebi_ontology monoanions CHEBI:36830 monoanion Any hydroxy steroid carrying a hydroxy group at position 3. chebi_ontology 3-hydroxy steroids CHEBI:36834 3-hydroxy steroid A 3-hydroxy steroid in which the 3-hydroxy substituent is in the beta-position. 0 C19H31OR 275.450 275.23749 C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CC[C@@H](C4)O)C CHEBI:71195 KEGG:C02945 MetaCyc:3-Beta-Hydroxysterols PMID:10535978 PMID:12829805 chebi_ontology 3beta-hydroxy steroids a 3beta-hydroxysteroid CHEBI:36836 3beta-hydroxy steroid A hydroxy steroid carrying a hydroxy group at position 17. chebi_ontology 17-hydroxy steroids CHEBI:36838 17-hydroxy steroid chebi_ontology 11-hydroxy steroids CHEBI:36841 11-hydroxy steroid chebi_ontology 5-hydroxy steroids CHEBI:36848 5-hydroxy steroid 0 CHN InChI=1S/CHN/c1-2/h2H QIUBLANJVAOHHY-UHFFFAOYSA-N 27.02538 27.01090 [C-]#[NH+] Beilstein:2069401 CAS:6914-07-4 Gmelin:113 hydrogen isocyanide nitriliomethanide chebi_ontology CNH HN(+)#C(-) HNC hydroisocyanic acid CHEBI:36856 hydrogen isocyanide chebi_ontology 14-hydroxy steroids CHEBI:36860 14-hydroxy steroid A 14-hydroxy steroid in which the hydroxy group has a beta-configuration. chebi_ontology 14beta-hydroxy steroids CHEBI:36862 14beta-hydroxy steroid An oxo steroid carrying an oxo group at position 20. chebi_ontology 20-oxo steroids CHEBI:36885 20-oxo steroid chalcogen hydride chebi_ontology chalcogen hydrides CHEBI:36902 chalcogen hydride chebi_ontology inorganic ions CHEBI:36914 inorganic ion chebi_ontology inorganic cations CHEBI:36915 inorganic cation A monoatomic or polyatomic species having one or more elementary charges of the proton. CHEBI:23058 CHEBI:3473 KEGG COMPOUND:C01373 KEGG:C01373 Cation cation chebi_ontology Kation Kationen cationes cations CHEBI:36916 cation chalcocarbonic acid chalcocarbonic acids chebi_ontology chalcocarbonic acids CHEBI:36961 chalcocarbonic acid An organochalcogen compound is a compound containing at least one carbon-chalcogen bond. organochalcogen compound chebi_ontology organochalcogen compounds CHEBI:36962 organochalcogen compound An organochalcogen compound containing at least one carbon-oxygen bond. CiteXplore:17586126 PMID:17586126 organooxygen compound chebi_ontology organooxygen compounds CHEBI:36963 organooxygen compound amino-acid anion chebi_ontology amino acid anions amino-acid anions CHEBI:37022 amino-acid anion A methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria. 0 C5H10O2 InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7) WLAMNBDJUVNPJU-UHFFFAOYSA-N 102.13170 102.06808 CCC(C)C(O)=O Beilstein:1098537 CAS:116-53-0 DrugBank:DB03741 HMDB:HMDB0002176 KEGG:C18319 LIPID_MAPS_instance:LMFA01020072 PMID:15615815 PMID:16751541 PMID:18828792 PMID:22202876 PMID:3372640 Reaxys:1098537 2-Methylbutyric acid 2-methylbutanoic acid 2-methylbutyric acid chebi_ontology 2-methybutyric acid alpha-methyl butyric acid alpha-methylbutyric acid butane-2-carboxylic acid ethylmethylacetic acid methylethylacetic acid CHEBI:37070 2-methylbutyric acid chebi_ontology CHEBI:37086 C-nucleoside A compound containing at least one carbon-bromine bond. 0 BrR 79.904 78.91834 *Br MetaCyc:Bromide Wikipedia:Organobromine_compound organobromine compound chebi_ontology an organobromine molecule bromoorganic compound organobromide organobromide compound organobromide compounds organobromides organobromine compounds CHEBI:37141 organobromine compound An organoiodine compound is a compound containing at least one carbon-iodine bond. 0 IR 126.904 126.90447 *I MetaCyc:Organoiodine-Compounds Wikipedia:Organoiodine_compound organoiodine compound chebi_ontology organoiodine compounds CHEBI:37142 organoiodine compound An organofluorine compound is a compound containing at least one carbon-fluorine bond. 0 FR 18.998 18.99840 *F MetaCyc:Fluorides organofluorine compound chebi_ontology fluoroorganic compound fluoroorganic compounds fluoroorganics fluororganische Verbindungen organofluorine compounds CHEBI:37143 organofluorine compound A member of the class of benzenes that is benzene substituted by at least one bromo group. chebi_ontology CHEBI:37149 bromobenzenes Any EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor that interferes with the action of phosphoprotein phosphatase (EC 3.1.3.16). CHEBI:62670 Wikipedia:Phosphoprotein_phosphatase Wikipedia:Protein_serine/threonine_phosphatase chebi_ontology 3-hydroxy 3-methylglutaryl coenzymeA reductase phosphatase inhibitor 3-hydroxy 3-methylglutaryl coenzymeA reductase phosphatase inhibitors Aspergillus awamori acid protein phosphatase inhibitor Aspergillus awamori acid protein phosphatase inhibitors BCKDH phosphatase inhibitor BCKDH phosphatase inhibitors EC 3.1.3.16 (protein serine/threonine phosphatase) inhibitors EC 3.1.3.16 inhibitor EC 3.1.3.16 inhibitors HMG-CoA reductase phosphatase inhibitor HMG-CoA reductase phosphatase inhibitors branched-chain alpha-keto acid dehydrogenase phosphatase inhibitor branched-chain alpha-keto acid dehydrogenase phosphatase inhibitors calcineurin inhibitor calcineurin inhibitors casein phosphatase inhibitor casein phosphatase inhibitors phosphatase 2A inhibitor phosphatase 2A inhibitors phosphatase 2B inhibitor phosphatase 2B inhibitors phosphatase C-II inhibitor phosphatase C-II inhibitors phosphatase H-II inhibitor phosphatase H-II inhibitors phosphatase I inhibitor phosphatase I inhibitors phosphatase IB inhibitor phosphatase IB inhibitors phosphatase II inhibitor phosphatase II inhibitors phosphatase III inhibitor phosphatase III inhibitors phosphatase IV inhibitor phosphatase IV inhibitors phosphatase SP inhibitor phosphatase SP inhibitors phosphoprotein phosphatase (EC 3.1.3.16) inhibitor phosphoprotein phosphatase (EC 3.1.3.16) inhibitors phosphoprotein phosphatase inhibitor phosphoprotein phosphatase inhibitors phosphoprotein phosphohydrolase inhibitor phosphoprotein phosphohydrolase inhibitors phosphopyruvate dehydrogenase phosphatase inhibitor phosphopyruvate dehydrogenase phosphatase inhibitors phosphospectrin phosphatase inhibitor phosphospectrin phosphatase inhibitors polycation modulated (PCM-) phosphatase inhibitor polycation modulated (PCM-) phosphatase inhibitors protein D phosphatase inhibitor protein D phosphatase inhibitors protein phosphatase inhibitor protein phosphatase inhibitors protein phosphatase-1 inhibitor protein phosphatase-1 inhibitors protein phosphatase-2A inhibitor protein phosphatase-2A inhibitors protein phosphatase-2B inhibitor protein phosphatase-2B inhibitors protein phosphatase-2C inhibitor protein phosphatase-2C inhibitors protein serine/threonine phosphatase (EC 3.1.3.16) inhibitors protein serine/threonine phosphatase inhibitor protein serine/threonine phosphatase inhibitors serine/threonine specific protein phosphatase inhibitor serine/threonine specific protein phosphatase inhibitors CHEBI:37153 EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor A polysaccharide composed of glucose residues. C12H22O11(C6H10O5)n CHEBI:24255 CHEBI:5392 CAS:9037-91-6 KEGG:C01379 Glucan glucan chebi_ontology glucans CHEBI:37163 glucan Glycans composed of a single type of monosaccharide residue. They are named by replacing the ending '-ose' of the sugar by '-an'. homopolysaccharide chebi_ontology homoglycan homopolysaccharides CHEBI:37164 homopolysaccharide chebi_ontology organic hydrides CHEBI:37175 organic hydride mononuclear parent hydrides chebi_ontology mononuclear hydride mononuclear hydrides CHEBI:37176 mononuclear parent hydride A substance administered to enhance contrast in images of the inside of the body obtained using X-rays, gamma-rays, sound waves, radio waves (MRI), or radioactive particles in order to diagnose disease. chebi_ontology CHEBI:37334 diagnostic imaging agent chebi_ontology CHEBI:37335 MRI contrast agent 2-[(2R)-1-Methylpyrrolidin-2-yl]ethanol in which the hydrogen of the hydroxy group is substituted by a 1-(4-chlorophenyl)-1-phenylethyl group (R configuration). An antihistamine with antimuscarinic and moderate sedative properties, it is used as its fumarate salt for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions. Reference: PMID: 22711801 0 C21H26ClNO InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1 YNNUSGIPVFPVBX-NHCUHLMSSA-N 343.89000 343.17029 [H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 CHEBI:569763 Beilstein:6486432 CAS:15686-51-8 DrugBank:DB00283 Drug_Central:671 KEGG:C06913 KEGG:D03535 LINCS:LSM-2655 PMID:18788725 Patent:GB942152 Wikipedia:Clemastine (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine Clemastine chebi_ontology (+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methylpyrrolidine (+)-(2R)-2-[2-[[(R)-p-chloro-alpha-methyl-alpha-phenylbenzyl]oxy]ethyl]-1-methylpyrrolidine clemastina clemastine clemastinum CHEBI:3738 clemastine Any ether in which the oxygen atom forms part of a ring. CHEBI:37406 cyclic ether cyclic ethers epoxy compounds chebi_ontology cyclic ethers epoxy compounds CHEBI:37407 cyclic ether A group of heterocyclic compounds based on the pteroic acid skeleton conjugated with one or more L-glutamic acid units. CHEBI:24074 CHEBI:24076 folates chebi_ontology folate folates CHEBI:37445 folic acids An acid is a molecular entity capable of donating a hydron (Bronsted acid) or capable of forming a covalent bond with an electron pair (Lewis acid). CHEBI:13800 CHEBI:13801 CHEBI:22209 CHEBI:2426 KEGG:C00174 Acid acid chebi_ontology Saeure Saeuren acide acido acids CHEBI:37527 acid Derivatives of diazene with the general structure R-N=N-R'. azo compounds chebi_ontology azo compounds CHEBI:37533 azo compound A hydrochloride resulting from the reaction of equimolar amounts of clomipramine and hydrogen chloride. One of the more sedating tricyclic antidepressants, it is used for the treatment of depression as well as obsessive-compulsive disorder and phobias. PMID: 24841273 0 C19H24Cl2N2 InChI=1S/C19H23ClN2.ClH/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22;/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3;1H WIMWMKZEIBHDTH-UHFFFAOYSA-N 351.31300 350.13165 Cl.CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 CAS:17321-77-6 DrugBank:DB01242 KEGG:D00811 Reaxys:4168494 VSDB:1812 3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine hydrochloride chebi_ontology 3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-aminium chloride 3-chloroimipramine hydrochloride Anafranil chloroimipramine monohydrochloride clomipramine HCl clomipramine monohydrochloride CHEBI:3755 clomipramine hydrochloride A molecular entity consisting of two or more chemical elements. chebi_ontology chemical compound heteroatomic molecular entities CHEBI:37577 heteroatomic molecular entity Any heteroatomic molecular entity that is a chemical compound of halogen with other chemical elements. Wikipedia:Halide chebi_ontology halides CHEBI:37578 halide A lactone having a five-membered lactone ring. 0 C4H3O2R3 83.066 83.01330 O1C(C(C(C1=O)*)*)* CHEBI:13194 CHEBI:18937 CHEBI:22971 CHEBI:541 PMID:18789684 chebi_ontology 1,4-Lactone 1,4-lactones a 1,4-lactone butyrolactones gamma-Laktone gamma-lactona gamma-lactonas gamma-lactones CHEBI:37581 gamma-lactone 0 C18H36 InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17- HSNQNPCNYIJJHT-ZCXUNETKSA-N 252.47844 252.28170 CCCCCCCC\C=C/CCCCCCCC Beilstein:1721559 CAS:1779-13-1 (9Z)-octadec-9-ene chebi_ontology (Z)-9-octadecene cis-9-octadecene CHEBI:37604 cis-octadec-9-ene 0 C18H36 InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3 HSNQNPCNYIJJHT-UHFFFAOYSA-N 252.47844 252.28170 [H]C(CCCCCCCC)=C([H])CCCCCCCC Beilstein:8330440 octadec-9-ene chebi_ontology CHEBI:37605 octadec-9-ene An alkene that is octadecane containing one double bond at unspecified position. 0 C18H36 252.479 252.28170 octadecene chebi_ontology CHEBI:37606 octadecene An amide of a carboxylic acid, having the structure RC(=O)NR2. The term is used as a suffix in systematic name formation to denote the -C(=O)NH2 group including its carbon atom. 0 CNOR3 42.01680 41.99799 [*]C(=O)N([*])[*] CHEBI:35354 CHEBI:35355 carboxamides chebi_ontology CNOR3 [*]C(=O)N([*])[*] carboxamides primary carboxamide CHEBI:37622 carboxamide A compound which inhibits or antagonizes the biosynthesis or actions of proteases (endopeptidases). Wikipedia:Protease_inhibitor_(biology) chebi_ontology protease inhibitors CHEBI:37670 protease inhibitor chebi_ontology indolocarbazole alkaloids indolocarbazoles CHEBI:37697 indolocarbazole alkaloid An EC 2.7.* (P-containing group transferase) inhibitor that interferes with the action of protein kinases. chebi_ontology protein kinase inhibitors CHEBI:37699 protein kinase inhibitor An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of protein kinase C (EC 2.7.11.13). chebi_ontology ATP:protein phosphotransferase (diacylglycerol-dependent) inhibitor ATP:protein phosphotransferase (diacylglycerol-dependent) inhibitors EC 2.7.11.13 (protein kinase C) inhibitors EC 2.7.11.13 inhibitor EC 2.7.11.13 inhibitors PKC inhibitor PKC inhibitors PKCalpha inhibitor PKCalpha inhibitors PKCbeta inhibitor PKCbeta inhibitors PKCdelta inhibitor PKCdelta inhibitors PKCepsilon inhibitor PKCepsilon inhibitors PKCgamma inhibitor PKCgamma inhibitors PKCzeta inhibitor PKCzeta inhibitors PKN3 inhibitor PKN3 inhibitors Pkc1p inhibitor Pkc1p inhibitors STK24 inhibitor STK24 inhibitors cPKC inhibitor cPKC inhibitors cPKCalpha inhibitor cPKCalpha inhibitors cPKCbeta inhibitor cPKCbeta inhibitors cPKCgamma inhibitor cPKCgamma inhibitors calcium-dependent protein kinase C inhibitor calcium-dependent protein kinase C inhibitors calcium-independent protein kinase C inhibitor calcium-independent protein kinase C inhibitors calcium/phospholipid dependent protein kinase inhibitor calcium/phospholipid dependent protein kinase inhibitors nPKC inhibitor nPKC inhibitors nPKCdelta inhibitor nPKCdelta inhibitors nPKCepsilon inhibitor nPKCepsilon inhibitors nPKCeta inhibitor nPKCeta inhibitors nPKCtheta inhibitor nPKCtheta inhibitors protein kinase C (EC 2.7.11.13) inhibitor protein kinase C (EC 2.7.11.13) inhibitors protein kinase C inhibitor protein kinase C inhibitors protein kinase Cepsilon inhibitor protein kinase Cepsilon inhibitors CHEBI:37700 EC 2.7.11.13 (protein kinase C) inhibitor An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of cholinesterase (EC 3.1.1.8). chebi_ontology BChE inhibitor BChE inhibitors BtChoEase inhibitor BtChoEase inhibitors EC 3.1.1.8 (cholinesterase) inhibitors EC 3.1.1.8 inhibitor EC 3.1.1.8 inhibitors anticholineesterase inhibitor anticholineesterase inhibitors anticholinesterase anticholinesterases benzoylcholinesterase inhibitor benzoylcholinesterase inhibitors butyrylcholine esterase inhibitor butyrylcholine esterase inhibitors butyrylcholinesterase inhibitor butyrylcholinesterase inhibitors choline esterase II (unspecific) inhibitor choline esterase II (unspecific) inhibitors choline esterase inhibitor choline esterase inhibitors cholinesterase (EC 3.1.1.8) inhibitor cholinesterase (EC 3.1.1.8) inhibitors cholinesterase inhibitor non-specific cholinesterase inhibitor non-specific cholinesterase inhibitors propionylcholinesterase inhibitor propionylcholinesterase inhibitors pseudocholinesterase inhibitor pseudocholinesterase inhibitors CHEBI:37733 EC 3.1.1.8 (cholinesterase) inhibitor CHEBI:26019 chebi_ontology CHEBI:37734 phosphoric ester A straight chain alkane composed of 4 carbon atoms. 0 C4H10 InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 IJDNQMDRQITEOD-UHFFFAOYSA-N 58.12220 58.07825 CCCC CHEBI:22945 CHEBI:25462 CHEBI:44430 Beilstein:969129 CAS:106-97-8 Gmelin:1148 PDBeChem:NBU PMID:24179026 Reaxys:969129 Wikipedia:Butane butane chebi_ontology E 943a E-943a E943a N-BUTANE R-600 n-Butan n-C4H10 n-butane CHEBI:37808 butane A carboacyl group is a group formed by loss of at least one OH from the carboxy group of a carboxylic acid. carboacyl groups carboxylic acyl group chebi_ontology carboxylic acyl groups CHEBI:37838 carboacyl group A plant growth regulator that modulates the formation of stems, leaves and flowers, as well as the development and ripening of fruit. The term includes endogenous and non-endogenous compounds (e.g. active compounds produced by bacteria on the leaf surface) as well as semi-synthetic and fully synthetic compounds. CHEBI:26158 Wikipedia:Phytohormone chebi_ontology phytohormone phytohormones plant growth factor plant growth factors plant growth hormone plant growth hormones plant hormones CHEBI:37848 plant hormone chebi_ontology phenothiazine antipsychotic drugs phenothiazine antipsychotics phenothiazine neuroleptics CHEBI:37930 phenothiazine antipsychotic drug The 10H-tautomer of phenothiazine. 0 C12H9NS InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H WJFKNYWRSNBZNX-UHFFFAOYSA-N 199.27260 199.04557 N1c2ccccc2Sc2ccccc12 Beilstein:143237 CAS:92-84-2 LINCS:LSM-3324 PMID:25382702 PMID:26661932 Reaxys:143237 Wikipedia:Phenothiazine 10H-phenothiazine chebi_ontology 10H-Phenothiazin dibenzo-1,4-thiazine phenothiazine CHEBI:37931 10H-phenothiazine 0 C12H9NS 199.273 199.04557 phenothiazine chebi_ontology Phenothiazin CHEBI:37932 phenothiazine 0 C12H9NS InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,11H UTOHXUCINHSOMQ-UHFFFAOYSA-N 199.27260 199.04557 S1C2C=CC=CC2=Nc2ccccc12 Beilstein:1211644 4aH-phenothiazine chebi_ontology CHEBI:37933 4aH-phenothiazine 0 C12H9NS InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-5,7-8H,6H2 QWXDTDWOYQPERX-UHFFFAOYSA-N 199.27260 199.04557 C1C=CC=C2Sc3ccccc3N=C12 1H-phenothiazine chebi_ontology CHEBI:37934 1H-phenothiazine 0 C12H9NS InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-3,5-8H,4H2 FIICCGOYRVMEPV-UHFFFAOYSA-N 199.27260 199.04557 C1C=CC2=Nc3ccccc3SC2=C1 3H-phenothiazine chebi_ontology CHEBI:37935 3H-phenothiazine A spiro compound in which at least one of the cyclic components is an oxygen heterocyle. chebi_ontology oxaspiro compounds CHEBI:37948 oxaspiro compound H1-receptor antagonists are the drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine. PMID:22035879 chebi_ontology H1 antihistaminics H1 receptor antagonists H1 receptor blockaders H1-receptor antagonists H1-receptor blocker H1-receptor blockers classical antihistamines classical antihistaminics CHEBI:37955 H1-receptor antagonist Histamine antagonists are the drugs that bind to but do not activate histamine receptors, thereby blocking the actions of histamine or histamine agonists. PMID:22035879 Wikipedia:Antihistamines chebi_ontology antihistamine antihistamines antihistaminico antihistaminics histamine receptor blocker histamine receptor blockers CHEBI:37956 histamine antagonist Drugs used for their actions on histaminergic systems. chebi_ontology histamine agents histamine drugs histaminergic agent histaminergic agents histaminergic drugs CHEBI:37957 histaminergic drug Any agent that acts on an adrenergic receptor or affects the life cycle of an adrenergic transmitter. chebi_ontology adrenergic agents adrenergic drug adrenergic drugs adrenergic neuron agents adrenergics CHEBI:37962 adrenergic agent Any of a class of cyclic chemical compounds that contain an unsaturated six-membered ring with one ring oxygen atom and an oxo substituent. pyranone chebi_ontology oxopyrans pyranones pyrone pyrones CHEBI:37963 pyranone A carbopolyclic compound comprising of three carbocyclic rings. chebi_ontology carbotricyclic compounds CHEBI:38032 carbotricyclic compound chebi_ontology mesylate salt mesylate salts methanesulfonate salts CHEBI:38037 methanesulfonate salt A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human. chebi_ontology antimalarials CHEBI:38068 antimalarial A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres. chebi_ontology anti-arrhythmia agent antiarrhythmic agent CHEBI:38070 anti-arrhythmia drug Any member of the class of cardenolides with glycosyl residues attached to position 3. CHEBI:23035 CHEBI:38080 CHEBI:38082 chebi_ontology 5alpha-cardenolide glycoside 5beta-cardenolide glycoside CHEBI:38092 cardenolide glycoside chebi_ontology CHEBI:38093 phenothiazines Any organonitrogen compound containing a cyclic component with nitrogen and at least one other element as ring member atoms. chebi_ontology heterocyclic organonitrogen compounds organonitrogen heterocyclic compounds CHEBI:38101 organonitrogen heterocyclic compound Any organic heterocyclic compound containing at least one ring oxygen atom. CiteXplore:17134300 PMID:17134300 chebi_ontology heterocyclic organooxygen compounds organooxygen heterocyclic compounds oxacycles CHEBI:38104 oxacycle chebi_ontology heterocyclic organosulfur compounds organosulfur heterocyclic compounds CHEBI:38106 organosulfur heterocyclic compound Cyclic hemiacetals formed by intramolecular addition of a hydroxy group to an aldehydic or ketonic carbonyl group. They are thus 1-oxacycloalkan-2-ols or unsaturated analogues. Wikipedia:Lactol lactol lactols chebi_ontology lactols CHEBI:38131 lactol A drug that has a strengthening effect on the heart or that can increase cardiac output. chebi_ontology cardiotonic drugs CHEBI:38147 cardiotonic drug A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate. CHEBI:23090 CHEBI:3585 CHEBI:6789 KEGG:C00917 KEGG:C02169 chebi_ontology Chelating agent Metal chelator chelating agents chelators complexon CHEBI:38161 chelator chebi_ontology organic heterotetracyclic compounds CHEBI:38163 organic heterotetracyclic compound chebi_ontology organic heteropentacyclic compounds CHEBI:38164 organic heteropentacyclic compound chebi_ontology organic heterooctacyclic compounds CHEBI:38165 organic heterooctacyclic compound CHEBI:25429 CHEBI:38075 chebi_ontology organic heteropolycyclic compounds CHEBI:38166 organic heteropolycyclic compound chebi_ontology monocyclic heteroarenes CHEBI:38179 monocyclic heteroarene chebi_ontology polycyclic heteroarenes CHEBI:38180 polycyclic heteroarene chebi_ontology phenylpyridines CHEBI:38193 phenylpyridine chebi_ontology 5beta-hydroxy steroids CHEBI:38195 5beta-hydroxy steroid Compounds containing a pyridine skeleton substituted by one or more amine groups. chebi_ontology aminopyridines CHEBI:38207 aminopyridine chebi_ontology CHEBI:38222 hydrocarbyl anion Any inhibitor of a DNA polymerase. chebi_ontology CHEBI:38234 DNA polymerase inhibitor Any of a class of heterocyclic amines having a saturated five-membered ring. CHEBI:26922 CHEBI:38191 chebi_ontology CHEBI:38260 pyrrolidines An alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3. 0 C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) AYFVYJQAPQTCCC-UHFFFAOYSA-N 119.11920 119.05824 CC(O)C(N)C(O)=O Beilstein:1098902 2-amino-3-hydroxybutanoic acid chebi_ontology CHEBI:38263 2-amino-3-hydroxybutanoic acid A branched chain amino acid that consists of 3-methylpentanoic acid bearing an amino substituent at position 2. 0 C6H13NO2 InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) AGPKZVBTJJNPAG-UHFFFAOYSA-N 131.17296 131.09463 CCC(C)C(N)C(O)=O CAS:443-79-8 KEGG:C16434 PMID:10944265 Reaxys:1721790 2-amino-3-methylpentanoic acid chebi_ontology CHEBI:38264 2-amino-3-methylpentanoic acid chebi_ontology pyrrolidinones CHEBI:38275 pyrrolidinone chebi_ontology CHEBI:38298 benzodioxoles Any organic heterocyclic compound containing a benzene ring in which two of the C-H fragments have been replaced by isolobal nitrogens (the diazine parent structure). chebi_ontology CHEBI:38313 diazines chebi_ontology CHEBI:38314 pyrazines Any drug used for its actions on cholinergic systems. Included here are agonists and antagonists, drugs that affect the life cycle of acetylcholine, and drugs that affect the survival of cholinergic neurons. chebi_ontology cholinergic agent cholinergic drugs cholinomimetic CHEBI:38323 cholinergic drug A pyrimidine carrying one or more oxo substituents. chebi_ontology pyrimidones CHEBI:38337 pyrimidone A member of the class of pyrimidines that is pyrimidine substituted by at least one amino group and its derivatives. chebi_ontology aminopyrimidines CHEBI:38338 aminopyrimidine A hexenoic acid with the double bond at position 4. 0 C6H10O2 InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8) NIDHFQDUBOVBKZ-UHFFFAOYSA-N 114.14240 114.06808 [H]C(C)=CCCC(O)=O Beilstein:1720995 LIPID_MAPS_instance:LMFA01030010 hex-4-enoic acid chebi_ontology 4-hexenoic acid 4-hexenoic acids gamma-hexenoic acid gamma-hexenoic acids hex-4-enoic acids CHEBI:38355 hex-4-enoic acid CHEBI:26949 CHEBI:38417 1,3-thiazoles chebi_ontology 1,3-thiazoles CHEBI:38418 1,3-thiazole 1,3-thiazoles chebi_ontology 1-benzopyrans CHEBI:38443 1-benzopyran An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of enzyme acetylcholinesterase (EC 3.1.1.7), which helps breaking down of acetylcholine into choline and acetic acid. Wikipedia:Acetylcholinesterase_inhibitor chebi_ontology AChEI AcCholE inhibitor AcCholE inhibitors EC 3.1.1.7 (acetylcholinesterase) inhibitors EC 3.1.1.7 inhibitor EC 3.1.1.7 inhibitors acetyl.beta-methylcholinesterase inhibitor acetyl.beta-methylcholinesterase inhibitors acetylcholine acetylhydrolase inhibitor acetylcholine acetylhydrolase inhibitors acetylcholine esterase inhibitor acetylcholine hydrolase inhibitor acetylcholine hydrolase inhibitors acetylcholinesterase (EC 3.1.1.7) inhibitor acetylcholinesterase (EC 3.1.1.7) inhibitors acetylcholinesterase inhibitor acetylcholinesterase inhibitors acetylthiocholinesterase inhibitor acetylthiocholinesterase inhibitors choline esterase I inhibitor choline esterase I inhibitors cholinesterase inhibitor cholinesterase inhibitors true cholinesterase inhibitor true cholinesterase inhibitors CHEBI:38462 EC 3.1.1.7 (acetylcholinesterase) inhibitor chebi_ontology alkaloid esters CHEBI:38481 alkaloid ester chebi_ontology indole alkaloid fundamental parents CHEBI:38482 indole alkaloid fundamental parent chebi_ontology CHEBI:38485 indolizines chebi_ontology CHEBI:38496 electron-transport chain inhibitor chebi_ontology CHEBI:38497 respiratory-chain inhibitor An EC 1.9.3.* (oxidoreductase acting on donor heme group, oxygen as acceptor) inhibitor that interferes with the action of cytochrome c oxidase (EC 1.9.3.1). CHEBI:38501 CHEBI:62966 PMID:12969439 Wikipedia:Cytochrome_c_oxidase chebi_ontology CcO inhibitor EC 1.9.3.1 (cytochrome c oxidase) inhibitors EC 1.9.3.1 inhibitor EC 1.9.3.1 inhibitors NADH cytochrome c oxidase inhibitor NADH cytochrome c oxidase inhibitors Warburg's respiratory enzyme inhibitor Warburg's respiratory enzyme inhibitors complex IV (mitochondrial electron transport) inhibitor complex IV (mitochondrial electron transport) inhibitors cytochrome a3 inhibitor cytochrome a3 inhibitors cytochrome aa3 inhibitor cytochrome aa3 inhibitors cytochrome c oxidase (EC 1.9.3.1) inhibitor cytochrome c oxidase (EC 1.9.3.1) inhibitors cytochrome c oxidase inhibitor cytochrome c oxidase inhibitors cytochrome oxidase inhibitor cytochrome oxidase inhibitors cytochrome-c oxidase inhibitor cytochrome-c oxidase inhibitors ferrocytochrome c oxidase inhibitor ferrocytochrome c oxidase inhibitors ferrocytochrome-c:oxygen oxidoreductase inhibitor ferrocytochrome-c:oxygen oxidoreductase inhibitors indophenol oxidase inhibitor indophenol oxidase inhibitors indophenolase inhibitor indophenolase inhibitors mitochondrial complex IV inhibitor mitochondrial complex IV inhibitors mitochondrial cytochrome-c oxidase inhibitors CHEBI:38500 EC 1.9.3.1 (cytochrome c oxidase) inhibitor Patent:WO9106547 chebi_ontology indolizidine alkaloids indolizine alkaloids CHEBI:38511 indolizidine alkaloid chebi_ontology indolizine alkaloid fundamental parents CHEBI:38513 indolizine alkaloid fundamental parent chebi_ontology isoquinoline alkaloid fundamental parents CHEBI:38515 isoquinoline alkaloid fundamental parent chebi_ontology steroid alkaloid fundamental parents CHEBI:38516 steroid alkaloid fundamental parent chebi_ontology benzazepine alkaloids CHEBI:38523 benzazepine alkaloid chebi_ontology benzazepine alkaloid fundamental parents CHEBI:38527 benzazepine alkaloid fundamental parent Any organic heterobicyclic compound based on a quinazoline skeleton and its substituted derivatives. chebi_ontology CHEBI:38530 quinazolines Compounds having the structure R2C=NNR2, formally derived from aldehydes or ketones by replacing =O by =NNH2 (or substituted analogues). hydrazones chebi_ontology hydrazones CHEBI:38532 hydrazone An EC 1.4.3.* (oxidoreductase acting on donor CH-NH2 group, oxygen as acceptor) inhibitor that interferes with the action of monoamine oxidase (EC 1.4.3.4). Wikipedia:Monoamine_oxidase_inhibitor chebi_ontology EC 1.4.3.4 (monoamine oxidase) inhibitors EC 1.4.3.4 inhibitor EC 1.4.3.4 inhibitors MAO A inhibitor MAO A inhibitors MAO B inhibitor MAO B inhibitors MAO inhibitor MAO inhibitors MAO-A inhibitor MAO-A inhibitors MAO-B inhibitor MAO-B inhibitors adrenalin oxidase inhibitor adrenalin oxidase inhibitors adrenaline oxidase inhibitor adrenaline oxidase inhibitors amine oxidase (flavin-containing) inhibitor amine oxidase (flavin-containing) inhibitors amine:oxygen oxidoreductase (deaminating) (flavin-containing) inhibitor amine:oxygen oxidoreductase (deaminating) (flavin-containing) inhibitors amine:oxygen oxidoreductase (deaminating) inhibitor amine:oxygen oxidoreductase (deaminating) inhibitors epinephrine oxidase inhibitor epinephrine oxidase inhibitors monoamine oxidase (EC 1.4.3.4) inhibitor monoamine oxidase (EC 1.4.3.4) inhibitors monoamine oxidase A inhibitor monoamine oxidase A inhibitors monoamine oxidase B inhibitor monoamine oxidase B inhibitors monoamine oxidase inhibitor monoamine oxidase inhibitors monoamine:O2 oxidoreductase (deaminating) inhibitor monoamine:O2 oxidoreductase (deaminating) inhibitors serotonin deaminase inhibitor serotonin deaminase inhibitors tyraminase inhibitor tyraminase inhibitors tyramine oxidase inhibitor tyramine oxidase inhibitors CHEBI:38623 EC 1.4.3.4 (monoamine oxidase) inhibitor CHEBI:22503 CHEBI:24792 chebi_ontology aminoalkylindoles CHEBI:38631 aminoalkylindole Any agent that affects the transport of molecular entities across a biological membrane. chebi_ontology membrane transport modulators CHEBI:38632 membrane transport modulator Any protein kinase inhibitor that interferes with the action of tyrosine kinase. Wikipedia:Tyrosine-kinase_inhibitor chebi_ontology TKI inhibitor TKI inhibitors protein tyrosine kinase inhibitor protein tyrosine kinase inhibitors tyrosine kinase inhibitors tyrphostin tyrphostins CHEBI:38637 tyrosine kinase inhibitor A methyl-branched fatty acid comprising a butyric acid core carrying a single methyl substituent. 0 C5H10O2 102.132 102.06808 PMID:13105653 methylbutanoic acid chebi_ontology CHEBI:38653 methylbutyric acid The (S)-enantiomer of 2-methylbutanoic acid. 0 C5H10O2 InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1 WLAMNBDJUVNPJU-BYPYZUCNSA-N 102.13170 102.06808 CC[C@H](C)C(O)=O Beilstein:1720485 Beilstein:3648078 CAS:1730-91-2 Gmelin:532948 PMID:2026560 (2S)-2-methylbutanoic acid chebi_ontology (S)-2-methylbutanoic acid (S)-alpha-methylbutanoic acid CHEBI:38655 (S)-2-methylbutyric acid chebi_ontology pyrrolopyrimidines CHEBI:38670 pyrrolopyrimidine Any flavonoid with a 3,4-dihydro-2-aryl-2H-1-benzopyran skeleton and its substituted derivatives. 0 C15OR14 196.160 195.99491 [*]c1c([*])c([*])c(c([*])c1[*])C1([*])Oc2c([*])c([*])c([*])c([*])c2C([*])([*])C1([*])[*] chebi_ontology CHEBI:38672 flavans Any hydroxyflavone in which two ring hydrogens are replaced by hydroxy substituents. CHEBI:23779 CHEBI:25390 chebi_ontology dihydroxyflavones CHEBI:38686 dihydroxyflavone Any dianion containing at least one carboxy group. carboxylic acid dianion chebi_ontology carboxylic acid dianions CHEBI:38716 carboxylic acid dianion A trianion containing at least one carboxy group. carboxylic acid trianion chebi_ontology carboxylic acid trianions CHEBI:38717 carboxylic acid trianion Any hydroxyflavanone carrying two hydroxy substituents. chebi_ontology dihydroxyflavanones CHEBI:38749 dihydroxyflavanone chebi_ontology CHEBI:38769 indazoles chebi_ontology CHEBI:38777 azetidines Any compound containing morpholine as part of its structure. chebi_ontology CHEBI:38785 morpholines Compounds consisting wholly of fluorine and carbon. fluorocarbon fluorocarbons chebi_ontology fluorocarbons CHEBI:38824 fluorocarbon 0 CF4 InChI=1S/CF4/c2-1(3,4)5 TXEYQDLBPFQVAA-UHFFFAOYSA-N 88.00431 87.99361 FC(F)(F)F Beilstein:1697288 CAS:75-73-0 Gmelin:2016 tetrafluoromethane chebi_ontology CF4 Freon 14 Halon 14 Tetrafluorkohlenstoff Tetrafluormethan carbon tetrafluoride perfluoromethane tetrafluoridocarbon tetrafluorocarbon CHEBI:38825 tetrafluoromethane chebi_ontology CHEBI:38831 2-benzofurans Substance which produces loss of feeling or sensation. anaesthetic chebi_ontology Anaesthetika Anaesthetikum anaesthetics anesthetic agent anesthetic drug anesthetics CHEBI:38867 anaesthetic Any organic heterobicyclic compound consisting of a pyridine ring ortho-fused at any position to a pyrimidine ring. pyridopyrimidine chebi_ontology pyridopyrimidines CHEBI:38932 pyridopyrimidine An alkaloid containing an indole skeleton. CHEBI:24795 CHEBI:5901 KEGG COMPOUND:C06073 KEGG:C06073 Wikipedia:Indole_alkaloid Indole alkaloid chebi_ontology indole alkaloids CHEBI:38958 indole alkaloid Any alkylbenzene that is benzene substituted with one or more methyl groups. chebi_ontology methylbenzenes CHEBI:38975 methylbenzene A monocyclic arene that is benzene substituted with one or more alkyl groups. alkylbenzene chebi_ontology Alkylbenzol alkylbenzenes CHEBI:38976 alkylbenzene A molecular entity capable of donating a hydron to an acceptor (Bronsted base). Bronsted acid chebi_ontology Bronsted-Saeure acide de Bronsted donneur d'hydron hydron donor CHEBI:39141 Bronsted acid A molecular entity capable of accepting a hydron from a donor (Bronsted acid). Bronsted base chebi_ontology Bronsted-Base accepteur d'hydron base de Bronsted hydron acceptor CHEBI:39142 Bronsted base A molecular entity able to provide a pair of electrons and thus capable of forming a covalent bond with an electron-pair acceptor (Lewis acid), thereby producing a Lewis adduct. Lewis base chebi_ontology Lewis-Base base de Lewis donneur d'une paire d'electrons electron donor CHEBI:39144 Lewis base A chloropyridine in which only one chlorine is attached to the pyridine ring. 0 C5H4ClN 113.545 113.00323 chloropyridine chebi_ontology CHEBI:39172 monochloropyridine Compounds containing a pyridine nucleus substituted with one or more chlorine atoms. chebi_ontology chloropyridines CHEBI:39173 chloropyridine chebi_ontology dibenzopyrroles CHEBI:39205 dibenzopyrrole A haloalkane that is methane in which one (or more) of the hydrogens have been replaced by a halogen atom/halogen atoms. halomethane chebi_ontology halomethanes CHEBI:39279 halomethane A halomethane that is methane in which one or more hydrogens has been replaced by fluorine. chebi_ontology CHEBI:39281 fluoromethanes Any chemical substance that inhibits the life-cycle of an organism. chebi_ontology growth regulators CHEBI:39317 growth regulator Any saturated fatty acid with a carbon side-chain or isopropyl termination. branched-chain saturated fatty acid chebi_ontology branched saturated fatty acid branched saturated fatty acids branched-chain saturated fatty acids CHEBI:39417 branched-chain saturated fatty acid Any saturated fatty acid lacking a side-chain. PMID:15644336 straight-chain saturated fatty acid chebi_ontology straight-chain saturated fatty acids CHEBI:39418 straight-chain saturated fatty acid chebi_ontology dioxolanes CHEBI:39430 dioxolane CHEBI:13784 CHEBI:26445 CHEBI:7263 chebi_ontology CHEBI:39446 pyrimidine ribonucleosides Any compound having a pyrimidine as part of its structure. CHEBI:13681 CHEBI:26448 chebi_ontology CHEBI:39447 pyrimidines A carnitinium that is the conjugate acid of (R)-carnitine. +1 C7H16NO3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1 PHIQHXFUZVPYII-ZCFIWIBFSA-O 162.20688 162.11247 C[N+](C)(C)C[C@H](O)CC(O)=O PDBeChem:152 (2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium chebi_ontology CARNITINE CHEBI:39547 (R)-carnitinium A monovalent inorganic anion that consists of phosphoric acid in which one of the three OH groups has been deprotonated. -1 H2O4P InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1 NBIIXXVUZAFLBC-UHFFFAOYSA-M 96.98724 96.96962 [H]OP([O-])(=O)O[H] CHEBI:29137 CHEBI:39739 DrugBank:DB02831 Gmelin:1999 PDBeChem:2HP dihydrogen(tetraoxidophosphate)(1-) dihydrogenphosphate dihydrogentetraoxophosphate(1-) dihydrogentetraoxophosphate(V) dihydroxidodioxidophosphate(1-) chebi_ontology DIHYDROGENPHOSPHATE ION H2PO4(-) [PO2(OH)2](-) CHEBI:39745 dihydrogenphosphate A branched-chain saturated fatty acid that comprises of a propyl substituent on a pentanoic acid stem. Reference: PMID: 11742974 0 C8H16O2 InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) NIJJYAXOARWZEE-UHFFFAOYSA-N 144.21140 144.11503 CCCC(CCC)C(O)=O CHEBI:115217 CHEBI:39858 CHEBI:9926 Beilstein:1750447 CAS:99-66-1 DrugBank:DB00313 Drug_Central:2803 HMDB:HMDB0001877 KEGG:C07185 KEGG:D00399 LINCS:LSM-4620 LIPID_MAPS_instance:LMFA01020291 PDBeChem:2PP PMID:11716839 PMID:12475192 PMID:15124690 PMID:15560954 PMID:15578701 PMID:16496131 PMID:16621443 PMID:16759735 PMID:17156483 PMID:17273758 PMID:19280426 PMID:19318486 PMID:23792104 PMID:23810771 PMID:23949302 PMID:24135375 PMID:24200999 PMID:24348849 PMID:8558327 PMID:8681902 Reaxys:1750447 Wikipedia:Valproic_Acid 2-propylpentanoic acid VALPROIC ACID chebi_ontology 2-PROPYL-PENTANOIC ACID 2-n-propyl-n-valeric acid 2-propylpentanoic acid 2-propylvaleric acid 4-heptanecarboxylic acid DPA Depakene Di-n-propylessigsaeure VPA Valproinsaeure acide valproique acido valproico acidum valproicum di-n-propylacetic acid dipropylacetic acid n-DPA valproic acid CHEBI:39867 valproic acid KEGG:C02019 Cyclic ketone cyclic ketones chebi_ontology CHEBI:3992 cyclic ketone A fatty acid ester that is mevastatin carrying an additional methyl group on the carbobicyclic skeleton. It is used in as an anticholesteremic drug and has been found in fungal species such as Aspergillus terreus and Pleurotus ostreatus (oyster mushroom). Reference: PMID: 6933445 0 C24H36O5 InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 PCZOHLXUXFIOCF-BXMDZJJMSA-N 404.53964 404.25627 [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC CHEBI:40299 CHEBI:6544 Beilstein:3631989 CAS:75330-75-5 DrugBank:DB00227 Drug_Central:1612 HMDB:HMDB0014372 KEGG:C07074 KEGG:D00359 KNApSAcK:C00000547 LINCS:LSM-2189 PDBeChem:803 PMID:11375168 PMID:11389707 PMID:11483865 PMID:18642339 PMID:24093797 PMID:7720768 Patent:CN103172602 Patent:WO2013090461 Reaxys:4720754 Wikipedia:Lovastatin (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate LOVASTATIN Lovastatin lovastatin chebi_ontology (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(2R,4R)-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl (S)-2-methyl-butyrate 2beta,6alpha-dimethyl-8alpha-(2-methyl-1-oxobutoxy)-mevinic acid lactone 6alpha-methylcompactin MK-803 ML-530B Mevacor Mevinolin CHEBI:40303 lovastatin 3008 A cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection. Also causes reversible inhibition of immunocompetent lymphocytes in the G0- and G1-phase of the cell cycle. PMID: 27478032; PMID: 27344959 https://www.drugbank.ca/drugs/DB00091 0 C62H111N11O12 InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 PMATZTZNYRCHOR-CGLBZJNRSA-N 1202.61120 1201.84137 CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C CHEBI:63586 CHEBI:91802 Beilstein:3647785 CAS:59865-13-3 ChemIDplus:59865-13-3 Chemspider:4447449 CiteXplore:11058832 CiteXplore:11069928 CiteXplore:11079273 CiteXplore:11080188 CiteXplore:11238591 CiteXplore:11256490 CiteXplore:11278005 CiteXplore:11315347 CiteXplore:11370709 CiteXplore:11406057 CiteXplore:11426833 CiteXplore:11442023 CiteXplore:11481617 CiteXplore:11493684 CiteXplore:11529914 CiteXplore:11557554 CiteXplore:11564166 CiteXplore:11676831 CiteXplore:11870366 CiteXplore:12021257 CiteXplore:12050171 CiteXplore:12603598 CiteXplore:12761440 CiteXplore:12929192 CiteXplore:12950728 CiteXplore:14521916 CiteXplore:14621732 CiteXplore:14638917 CiteXplore:14672695 CiteXplore:14682659 CiteXplore:14743390 CiteXplore:15030555 CiteXplore:15175101 CiteXplore:15210365 CiteXplore:15306697 CiteXplore:15383526 CiteXplore:15541012 CiteXplore:15613074 CiteXplore:15626898 CiteXplore:15657176 CiteXplore:1566062 CiteXplore:15711594 CiteXplore:15811524 CiteXplore:15962181 CiteXplore:16372476 CiteXplore:16404634 CiteXplore:16724420 CiteXplore:16801218 CiteXplore:16898534 CiteXplore:17032751 CiteXplore:17083576 CiteXplore:17117422 CiteXplore:17192032 CiteXplore:17220244 CiteXplore:17229932 CiteXplore:17265451 CiteXplore:17446460 CiteXplore:17603747 CiteXplore:18076075 CiteXplore:18171316 CiteXplore:18191430 CiteXplore:18217899 CiteXplore:18259730 CiteXplore:18299432 CiteXplore:18359899 CiteXplore:18583716 CiteXplore:18597363 CiteXplore:18790203 CiteXplore:18818682 CiteXplore:18931077 CiteXplore:18975184 CiteXplore:19282398 CiteXplore:19589783 DrugBank:DB00091 Drug_Central:760 HMDB:HMDB0250682 KEGG COMPOUND:59865-13-3 KEGG COMPOUND:C05086 KEGG DRUG:D00184 KEGG:C05086 KEGG:D00184 KNApSAcK:C00001517 LINCS:LSM-1703 LIPID_MAPS_instance:LMPK14000003 MetaCyc:CPD-20532 PMID:11058832 PMID:11069928 PMID:11079273 PMID:11080188 PMID:11238591 PMID:11256490 PMID:11278005 PMID:11315347 PMID:11370709 PMID:11406057 PMID:11426833 PMID:11442023 PMID:11481617 PMID:11493684 PMID:11529914 PMID:11557554 PMID:11564166 PMID:11676831 PMID:11870366 PMID:12021257 PMID:12050171 PMID:12603598 PMID:12761440 PMID:12929192 PMID:12950728 PMID:14521916 PMID:14621732 PMID:14638917 PMID:14672695 PMID:14682659 PMID:14743390 PMID:15030555 PMID:15175101 PMID:15210365 PMID:15306697 PMID:15383526 PMID:15541012 PMID:15613074 PMID:15626898 PMID:15657176 PMID:1566062 PMID:15711594 PMID:15811524 PMID:15962181 PMID:16372476 PMID:16404634 PMID:16724420 PMID:16801218 PMID:16898534 PMID:17032751 PMID:17083576 PMID:17117422 PMID:17192032 PMID:17220244 PMID:17229932 PMID:17265451 PMID:17446460 PMID:17603747 PMID:18076075 PMID:18171316 PMID:18191430 PMID:18217899 PMID:18259730 PMID:18299432 PMID:18359899 PMID:18583716 PMID:18597363 PMID:18790203 PMID:18818682 PMID:18931077 PMID:18975184 PMID:19282398 PMID:19589783 PMID:21752960 PMID:23620378 PMID:24134630 PMID:31144214 PMID:34561200 PMID:34561814 Patent:US4117118 Reaxys:3647785 VSDB:1765 Wikipedia:Ciclosporin 30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone Cyclosporin A cyclosporin A chebi_ontology (R-[R*,R*-(E)])-Cyclic(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-3-hydroxy-N,4-dimethyl-L-2-amino-6-octenoyl-L-alpha-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl) 1,11-cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-(E)-(2S,3R,4R)-2-amino-3-hydroxy-N,4-dimethyloct-6-enoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucine] 30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone Antibiotic S 7481F1 C62H111N11O12 CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C Ciclosporin Cyclo(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-((3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl)-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methylleucyl) Cyclosporine Gengraf InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42+,43-,44+,45-,46+,47+,49+,50-,51+,52-/m1/s1 InChIKey=PMATZTZNYRCHOR-VJRYSDSKSA-N Neoral Sandimmune ciclosporin ciclosporina ciclosporine ciclosporinum CHEBI:4031 Cyclosporine cyclosporin A 0 C2H3O2 59.04402 59.01330 O=C(C*)O CHEBI:23029 CHEBI:41396 PDBeChem:ACY CARBOXYMETHYL GROUP carboxymethyl chebi_ontology -CH2-COOH aspartic acid side-chain CHEBI:41402 carboxymethyl group 0 CHF3 InChI=1S/CHF3/c2-1(3)4/h1H XPDWGBQVDMORPB-UHFFFAOYSA-N 70.01385 70.00303 [H]C(F)(F)F CHEBI:24073 CHEBI:41543 Beilstein:1731035 CAS:75-46-7 Gmelin:1543 PDBeChem:CFT UM-BBD_compID:c0802 fluoroform chebi_ontology CHF3 Freon 23 Freon F-23 TRIFLUOROMETHANE carbon trifluoride methyl trifluoride CHEBI:41550 fluoroform -2 CO3 InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2 BVKZGUZCCUSVTD-UHFFFAOYSA-L 60.00890 59.98584 [O-]C([O-])=O CHEBI:29201 CHEBI:41605 Beilstein:3600898 CAS:3812-32-6 Gmelin:1559 PDBeChem:CO3 carbonate trioxidocarbonate(2-) chebi_ontology CARBONATE ION CO3(2-) Karbonat [CO3](2-) CHEBI:41609 carbonate 10324 A tertiary amino compound that has formula C26H29NO. https://www.drugbank.ca/drugs/DB00675 0 C26H29NO InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- NKANXQFJJICGDU-QPLCGJKRSA-N 371.51460 371.22491 CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1 CHEBI:41767 CHEBI:9396 Beilstein:2062020 CAS:10540-29-1 ChemIDplus:10540-29-1 DrugBank:DB00675 Drug_Central:2561 HMDB:HMDB0014813 KEGG COMPOUND:10540-29-1 KEGG COMPOUND:C07108 KEGG:C07108 KEGG:D08559 PMID:14681337 PMID:14709804 PMID:18348622 PMID:7688593 Patent:BE637389 Patent:BE678807 Patent:US4536516 Wikipedia:Tamoxifen 2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine Tamoxifen chebi_ontology (Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine (Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine 1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene 1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene Apo-Tamox C26H29NO CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1 Crisafeno Diemon InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- InChIKey=NKANXQFJJICGDU-QPLCGJKRSA-N tamoxifen tamoxifene tamoxifeno tamoxifenum trans-Tamoxifen CHEBI:41774 Tamoxifen tamoxifen A fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids. 0 C22H29FO5 InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 UREBDLICKHMUKA-CXSFZGCWSA-N 392.467 392.19990 C1=CC(C=C2[C@]1([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@]([C@@H](C4)C)(C(CO)=O)O)C)[H])[H])F)C)=O CHEBI:41873 CHEBI:4461 Beilstein:2066652 CAS:50-02-2 DrugBank:DB01234 Drug_Central:824 FooDB:FDB001355 HMDB:HMDB0015364 KEGG:C15643 KEGG:D00292 MetaCyc:CPD-10549 PMID:11508649 PMID:12151000 PMID:12686538 PMID:18272184 PMID:18524938 PMID:19779450 PMID:20850457 PMID:26602186 PMID:29958267 PMID:31391291 PMID:32195984 PMID:32280693 PMID:32496907 PMID:32551464 PMID:32570995 Patent:DE1113690 Patent:GB869511 Patent:US3007923 Reaxys:2066652 VSDB:1769 Wikipedia:Dexamethasone 9-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione Dexamethasone dexamethasone chebi_ontology (11beta,16alpha)-9-fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione 1-dehydro-16alpha-methyl-9alpha-fluorohydrocortisone 16alpha-methyl-9alpha-fluoro-1-dehydrocortisol 9alpha-fluoro-16alpha-methylprednisolone Aeroseb-Dex Auxiron Azium Calonat Corson Cortisumman Decacort Decadron Decaject Decalix Decameth DexPak Dexacortal Dexacortin Dexason Dexasone Diodex Hexadrol Maxidex Millicorten Oradexon Ozurdex Solurex Zema-Pak dexametasona dexamethasone dexamethasonum fluormethylprednisolone CHEBI:41879 dexamethasone A natural product found in Actinomadura roseola. Reference: PMID: 9647783 0 C27H29NO10 InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1 STQGQHZAVUOBTE-VGBVRHCVSA-N 527.51990 527.17915 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O CHEBI:23560 CHEBI:41970 CHEBI:4330 CHEBI:65723 Beilstein:1445583 CAS:20830-81-3 DrugBank:DB00694 Drug_Central:786 KEGG:C01907 KEGG:D07776 LINCS:LSM-2962 LIPID_MAPS_instance:LMPK13050002 PDBeChem:DM1 PMID:10820108 PMID:23414337 PMID:23900905 PMID:24396448 Reaxys:1445583 Wikipedia:Daunorubicin (1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside Daunorubicin chebi_ontology (+)-daunomycin (8S-cis)-8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyrannosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-napthacenedione DAUNOMYCIN Daunomycin acetyladriamycin daunorubicin daunorubicinum leukaemomycin C CHEBI:41977 daunorubicin A monohydroxybenzoic acid that is 2-hydroxybenzoic acid (salicylic acid) in which the hydrogen at position 5 is replaced by chlorine. 0 C7H5ClO3 InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11) NKBASRXWGAGQDP-UHFFFAOYSA-N 172.56600 171.99272 OC(=O)c1cc(Cl)ccc1O AGR:IND43635496 Beilstein:2046665 CAS:321-14-2 Gmelin:561203 PMID:1650428 PMID:18819808 PMID:1944396 PMID:20062845 PMID:21689976 PMID:22365879 PMID:22476141 PMID:28166217 Patent:CN101684061 Reaxys:2046665 5-chloro-2-hydroxybenzoic acid chebi_ontology 2-Hydroxy-5-chlorobenzoic acid 5 CSA 5-Chloro-2-hydroxybenzoic acid CHEBI:420128 5-chlorosalicylic acid A 5beta-cardenolide that is 5beta-cardanolide with hydroxy substituents at the 3beta- and 14beta-positions and double bond unsaturation at C(20)-C(22). 0 C23H34O4 InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 XZTUSOXSLKTKJQ-CESUGQOBSA-N 374.51366 374.24571 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2 CHEBI:38073 CHEBI:42214 Beilstein:95448 CAS:143-62-4 LIPID_MAPS_instance:LMST01120001 PDBeChem:DTX PMID:10438974 Wikipedia:Digitoxigenin 3beta,14-dihydroxy-5beta-card-20(22)-enolide chebi_ontology Cerberigenin Echujetin Evonogenin Thevetigenin CHEBI:42219 digitoxigenin 0 CHO 29.01804 29.00274 [H]C(*)=O CHEBI:24089 CHEBI:42480 PDBeChem:FOR FORMYL GROUP aldehyde group carbaldehyde formyl chebi_ontology -CH(O) -CHO Fo H-CO- methanoyl CHEBI:42485 formyl group 0 HO 17.00734 17.00274 *O[H] CHEBI:24706 CHEBI:43171 PDBeChem:OH HYDROXY GROUP hydroxy hydroxy group chebi_ontology -OH hydroxyl hydroxyl group CHEBI:43176 hydroxy group A phosphate ion that is the conjugate base of dihydrogenphosphate. -2 HO4P InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 NBIIXXVUZAFLBC-UHFFFAOYSA-L 95.97930 95.96234 OP([O-])([O-])=O CHEBI:29139 CHEBI:43470 Gmelin:1998 MolBase:1628 PDBeChem:PI PDBeChem:PO4 hydrogen(tetraoxidophosphate)(2-) hydrogenphosphate hydrogentetraoxophosphate(2-) hydrogentetraoxophosphate(V) hydroxidotrioxidophosphate(2-) chebi_ontology HPO4(2-) HYDROGENPHOSPHATE ION INORGANIC PHOSPHATE GROUP [P(OH)O3](2-) [PO3(OH)](2-) hydrogen phosphate phosphate CHEBI:43474 hydrogenphosphate Reference: PMID: 12540854 0 C21H31N3O5 InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 RLAWWYSOJDYHDC-BZSNNMDCSA-N 405.48790 405.22637 NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O CHEBI:43750 Beilstein:4276619 CAS:76547-98-3 DrugBank:DB00722 Drug_Central:1587 LINCS:LSM-5756 PDBeChem:LPR Wikipedia:Lisinopril N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline chebi_ontology (S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline [N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE lisinopril anhydrous CHEBI:43755 lisinopril A primary aliphatic amine that is butane substituted by an amino group at position 1. 0 C4H11N InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3 HQABUPZFAYXKJW-UHFFFAOYSA-N 73.13680 73.08915 CCCCN Beilstein:605269 CAS:109-73-9 DrugBank:DB03659 Gmelin:1784 MetaCyc:BUTYLAMINE PDBeChem:LYT PMID:16387436 PMID:23470444 PMID:23734590 Reaxys:605269 Wikipedia:N-Butylamine butan-1-amine chebi_ontology 1-Aminobutan 1-aminobutane 1-butanamine 1-butylamine BUTYLAMINE butanamine butylamine mono-n-butylamine monobutylamine n-Butylamin n-C4H9NH2 n-butylamine CHEBI:43799 butan-1-amine PMID: 15144898 https://www.drugbank.ca/drugs/DB00224 0 C36H47N5O4 InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1 CBVCZFGXHXORBI-PXQQMZJSSA-N 613.78968 613.36281 CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1cccnc1 CHEBI:44029 CHEBI:5898 CAS:150378-17-9 DrugBank:DB00224 Drug_Central:1437 KEGG:C07051 LINCS:LSM-5471 Wikipedia:Indinavir (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide 2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,3,5-trideoxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-D-erythro-pentonamide Indinavir chebi_ontology (1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-Pentonamide CHEBI:44032 indinavir An optically active form of 2-(hydroxymethyl)piperidine-3,4,5-triol having 2R,3R,4R,5S-configuration. Reference: PMID: 28751809 0 C6H13NO4 InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1 LXBIFEVIBLOUGU-JGWLITMVSA-N 163.17170 163.08446 OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O CHEBI:132398 CHEBI:132867 CHEBI:76525 CAS:19130-96-2 DrugBank:DB03206 HMDB:HMDB0035359 KEGG:C16843 KEGG:D09605 KNApSAcK:C00029420 MetaCyc:1-DEOXYNOJIRIMYCIN PDBeChem:NOJ PMID:23265519 PMID:23391926 PMID:23536174 PMID:23561072 PMID:23570294 PMID:23648852 PMID:23755289 PMID:23909841 PMID:24050301 PMID:26292150 PMID:26867190 PMID:26927057 PMID:27160849 PMID:27294120 Reaxys:1524395 Wikipedia:1-Deoxynojirimycin (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol chebi_ontology (+)-1-Deoxynojirimycin 1,5-deoxy-1,5-imino-D-mannitol 1,5-dideoxy-1,5-imino-D-glucitol 1-DEOXYNOJIRIMYCIN 1-Deoxymannojirimycin 1-Deoxynojirimycin 5-amino-1,5-dideoxy-D-glucopyranose BAY-H-5595 D-1-deoxynojirimycin DNJ Moranolin Moranoline duvoglustat CHEBI:44369 duvoglustat A 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the sterocenters at positions 4a, 10 and 10a have S-configuration. It is a prodrug of dextrorphan and used as an antitussive drug for suppressing cough. Reference: PMID: 17689532 0 C18H25NO InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 MKXZASYAUGDDCJ-NJAFHUGGSA-N 271.404 271.19361 C=1C=2C[C@H]3[C@@]4([C@](C2C=C(C1)OC)(CCCC4)CCN3C)[H] CHEBI:92579 CAS:125-71-3 DrugBank:DB00514 Drug_Central:842 HMDB:HMDB0001920 KEGG:C06947 KEGG:D03742 LINCS:LSM-2726 PMID:10869398 PMID:12711372 PMID:15505150 PMID:17157116 PMID:17461892 PMID:17573115 PMID:18160193 PMID:18198471 PMID:24269965 PMID:2660263 PMID:31094746 PMID:7976530 PMID:8158182 PMID:9705419 Reaxys:88549 Wikipedia:Dextromethorphan (4aS,10S,10aS)-6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene 3-methoxy-17-methyl-9alpha,13alpha,14alpha-morphinan chebi_ontology (+)-3-methoxy-N-methylmorphinan (+)-dextromethorphan (9alpha,13alpha,14alpha)-3-methoxy-17-methylmorphinan 3-methoxy-17-methyl-9alpha,13alpha,14alpha-morphinan Albutussin Antussan BA 2666 BA-2666 Balminil DM Benylin DM Calmylin D-methorphan DXM Delsym Dextromorphan Medicon Romilar Tusilan d-Methorphan destrometerfano dextromethorfan dextromethorphan dextromethorphane dextromethorphanum dextrometorfano CHEBI:4470 dextromethorphan 85762 An L-valine derivative that is L-valinamide in which alpha-amino group has been acylated by a [(2-isopropyl-1,3-thiazol-4-yl)methyl]methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl group. A CYP3A inhibitor and antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. PMID: 26198719; PMID: 27344959; PMID: 14985565 PMID: 27344959; PMID: 15226499; PMID: 16837072 0 C37H48N6O5S2 InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 NCDNCNXCDXHOMX-XGKFQTDJSA-N 720.94400 720.31276 CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 CHEBI:8873 CAS:155213-67-5 Drug_Central:2391 HMDB:HMDB0014646 KEGG:C07240 KEGG:D00427 LINCS:LSM-5623 PDBeChem:RIT PMID:11363086 PMID:11363184 PMID:11363300 PMID:11363329 PMID:11363397 PMID:11363517 PMID:11996889 PMID:24202050 PMID:8568292 PMID:9140265 PMID:9278209 PMID:9585800 Reaxys:768009 Wikipedia:Ritonavir N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-N(2)-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide chebi_ontology ritonavir CHEBI:45409 Ritonavir ritonavir A cardenolide glycoside that is digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small. PMID: 32366720 https://www.drugbank.ca/drugs/DB00390 0 C41H64O14 InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 LTMHDMANZUZIPE-PUGKRICDSA-N 780.93850 780.42961 [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 CHEBI:41856 CHEBI:569365 CHEBI:616935 Beilstein:77011 CAS:20830-75-5 DrugBank:DB00390 Drug_Central:882 KEGG:C06956 KEGG:D00298 KNApSAcK:C00003618 PDB:1IGJ PDBeChem:DGX PMID:10438974 PMID:16970134 PMID:7739045 PMID:8234291 Reaxys:77011 Wikipedia:Digoxin (3beta,5beta,12beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide chebi_ontology 12beta-hydroxydigitoxin digoxin CHEBI:4551 digoxin The (R)-enantiomer of 2-methylbutanoic acid. 0 C5H10O2 InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1 WLAMNBDJUVNPJU-SCSAIBSYSA-N 102.13170 102.06808 CC[C@@H](C)C(O)=O CHEBI:38654 CHEBI:45523 Beilstein:1720484 Gmelin:1041646 PDBeChem:SMB PMID:2026560 (2R)-2-methylbutanoic acid chebi_ontology (2R)-2-methylbutyric acid 2-METHYLBUTANOIC ACID CHEBI:45525 (R)-2-methylbutyric acid 0 C4H9 57.11426 57.07043 CC(*)CC CHEBI:30352 CHEBI:45554 PDBeChem:NBU 1-methylpropyl SEC-BUTYL GROUP butan-2-ido butan-2-yl sec-butyl chebi_ontology -CH(CH3)-CH2-CH3 CH3-CH2-CH(CH3)- but-2-yl isoleucine side-chain s-butyl CHEBI:45557 sec-butyl group A benzamide obtained by formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary aromatic amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine. Used (as its mesylate salt) for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. PMID: 30711575 https://www.drugbank.ca/drugs/DB00619 0 C29H31N7O InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) KTUFNOKKBVMGRW-UHFFFAOYSA-N 493.60270 493.25901 CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 CHEBI:305376 CHEBI:38918 CHEBI:45781 Beilstein:7671333 CAS:152459-95-5 DrugBank:DB00619 Drug_Central:1423 HMDB:HMDB0014757 KEGG:D08066 LINCS:LSM-1023 PDBeChem:STI PMID:14660054 PMID:14715630 PMID:15073101 PMID:15170967 PMID:15722647 PMID:15794712 PMID:15966213 PMID:16122278 PMID:16826359 PMID:16983347 PMID:17190842 PMID:17410337 PMID:17457302 PMID:17717205 PMID:18193246 PMID:18216472 PMID:18337118 PMID:18344535 PMID:18376233 PMID:18407734 PMID:18420270 PMID:18423008 PMID:18548219 PMID:18623899 PMID:18780518 PMID:18809244 PMID:19020005 PMID:19052981 PMID:19077095 PMID:19097599 PMID:19182535 PMID:19242505 PMID:19415889 PMID:19527930 PMID:19591692 PMID:19693287 PMID:19749465 PMID:19810774 PMID:19853594 PMID:19920908 PMID:22891806 PMID:23075630 PMID:23183914 PMID:23313020 PMID:23394269 PMID:23480638 PMID:23503753 PMID:23536338 PMID:23574742 PMID:23580311 PMID:23587588 Patent:EP564409 Patent:US5521184 Reaxys:7671333 Wikipedia:Imatinib 4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide chebi_ontology 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE STI 571 alpha-(4-methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-toluidide imatinib CHEBI:45783 imatinib A tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2. 0 C4H10O InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 DKGAVHZHDRPRBM-UHFFFAOYSA-N 74.12160 74.07316 CC(C)(C)O CHEBI:26877 CHEBI:45893 Beilstein:906698 CAS:75-65-0 Gmelin:1833 HMDB:HMDB0031456 PDBeChem:TBU PMID:11409007 PMID:11452135 Reaxys:906698 UM-BBD_compID:c0516 Wikipedia:Tert-Butyl_alcohol 2-methylpropan-2-ol tert-butanol chebi_ontology (CH3)3C-OH 1,1-dimethylethanol TERTIARY-BUTYL ALCOHOL t-Butylalkohol t-butanol t-butyl alchohol tert-butyl alcohol trimethylcarbinol trimethylmethanol CHEBI:45895 tert-butanol An amino aldehyde that is L-tyrosine in which the carboxy group has undergone formal redution to give the corrresponding aldehyde 0 C9H11NO2 InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1 DXGAIOIQACHYRK-QMMMGPOBSA-N 165.189 165.07898 O=C[C@@H](N)CC=1C=CC(=CC1)O CHEBI:46188 MetaCyc:CPD-21526 PDBeChem:TYB PMID:23281040 (2S)-2-amino-3-(4-hydroxyphenyl)propanal chebi_ontology (2S)-2-amino-3-(p-hydroxyphenyl)propanal L-tyr aldehyde TYROSINAL CHEBI:46209 L-tyrosinal 0 O 15.99940 15.99491 O=* CHEBI:29353 CHEBI:44607 PDBeChem:O OXO GROUP oxo chebi_ontology =O CHEBI:46629 oxo group Any carboxylic ester derivative of an amino acid. amino acid ester chebi_ontology amino acid esters CHEBI:46668 amino acid ester 0 C22H28N2O5 InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,21+/m1/s1 JVHNBFFHWQQPLL-WOXROFTLSA-N 400.46820 400.19982 [H][C@]12C[C@@H](O)[C@H](OC)[C@@H](C(O)=O)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2 Beilstein:98529 CAS:83-60-3 LINCS:LSM-2712 (3beta,16beta,17alpha,18beta,20alpha)-18-hydroxy-11,17-dimethoxyyohimban-16-carboxylic acid reserpic acid chebi_ontology 18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylic acid reserpinolic acid CHEBI:46690 reserpic acid Compounds based on a fused 1,2- or 1,3-oxazole and benzene bicyclic ring skeleton. chebi_ontology benzoxazoles CHEBI:46700 benzoxazole chebi_ontology pyrrolidinemonocarboxylic acids CHEBI:46701 pyrrolidinemonocarboxylic acid DrugBank:DB04797 chebi_ontology triazolopyridines CHEBI:46746 triazolopyridine Any molecule that contains two amino-acid residues connected by peptide linkages. CHEBI:23835 CHEBI:4634 KEGG:C00107 Dipeptide chebi_ontology Dipeptid dipeptides CHEBI:46761 dipeptide chebi_ontology N-acylpyrrolidines CHEBI:46766 N-acylpyrrolidine chebi_ontology pyrrolidinecarboxylic acids CHEBI:46767 pyrrolidinecarboxylic acid chebi_ontology pyrrolidinecarboxamides CHEBI:46770 pyrrolidinecarboxamide chebi_ontology hydroxypyrrolidines CHEBI:46773 hydroxypyrrolidine Any ether that contains more than one ether linkage. polyether chebi_ontology polyethers CHEBI:46774 polyether chebi_ontology N-alkylpyrrolidines CHEBI:46775 N-alkylpyrrolidine chebi_ontology monohydroxypyrrolidines CHEBI:46777 monohydroxypyrrolidine A liquid that can dissolve other substances (solutes) without any change in their chemical composition. Wikipedia:Solvent chebi_ontology Loesungsmittel solvant solvents CHEBI:46787 solvent chebi_ontology N-alkylpiperazines CHEBI:46845 N-alkylpiperazine chebi_ontology N-arylpiperazines CHEBI:46848 N-arylpiperazine chebi_ontology N-(2-hydroxyethyl)piperazines CHEBI:46851 N-(2-hydroxyethyl)piperazine chebi_ontology piperazinecarboxamides CHEBI:46853 piperazinecarboxamide chebi_ontology indolyl carboxylic acids CHEBI:46867 indolyl carboxylic acid The amino acid ester derivative obtained the formal condensation of an alpha-amino acid with an alcohol. 0 C2H3NO2R2 73.051 73.01638 NC([*])C(=O)O[*] CHEBI:10209 CHEBI:13239 CHEBI:22441 KEGG:C03317 alpha-Amino acid ester chebi_ontology alpha-amino acid esters CHEBI:46874 alpha-amino acid ester 0 CHO2 45.01744 44.99765 *C(=O)O CHEBI:23025 CHEBI:41420 PDBeChem:FMT CARBOXY GROUP carboxy chebi_ontology -C(O)OH -CO2H -COOH carboxyl group CHEBI:46883 carboxy group A triacyl lipopeptide that is the pentapeptide Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group. 0 C65H126N10O12S InChI=1S/C65H126N10O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-58(77)86-48-51(87-59(78)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-88-50-52(70)60(79)75-57(47-76)64(83)73-54(38-30-34-44-67)62(81)71-53(37-29-33-43-66)61(80)72-55(39-31-35-45-68)63(82)74-56(65(84)85)40-32-36-46-69/h51-57,76H,3-50,66-70H2,1-2H3,(H,71,81)(H,72,80)(H,73,83)(H,74,82)(H,75,79)(H,84,85)/t51?,52-,53-,54-,55-,56-,57-/m0/s1 LJUIOEFZFQRWJG-KKIBDXJDSA-N 1271.82214 1270.92774 CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O)OC(=O)CCCCCCCCCCCCCCC S-[2,3-bis(hexadecanoyloxy)propyl]-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysine chebi_ontology Pam2CSK4 S-[2,3-bis(palmitoyloxy)-(2RS)-propyl]-[R]-cysteinyl-[S]-seryl-[S]-lysyl-[S]-lysyl-[S]-lysyl-[S]-lysine S-[2,3-bis(palmitoyloxy)propyl]-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysine CHEBI:46889 S-[2,3-bis(palmitoyloxy)propyl]-Cys-Ser-Lys-Lys-Lys-Lys A compound consisting of a peptide with attached lipid. PMID:19889045 PMID:20545290 PMID:23131643 PMID:23318669 Wikipedia:Lipopeptide chebi_ontology LP lipopeptides CHEBI:46895 lipopeptide diacyl lipopeptide chebi_ontology diacyl lipopeptides diacylated lipopeptide diacylated lipopeptides CHEBI:46896 diacyl lipopeptide chebi_ontology N-methylpiperazines CHEBI:46920 N-methylpiperazine chebi_ontology CHEBI:46926 dioxanes chebi_ontology CHEBI:46940 indanes Any organic heteromonocyclic compoundthat is oxane or its substituted derivatives. chebi_ontology tetrahydropyrans CHEBI:46942 oxanes chebi_ontology oxazinanes CHEBI:46952 oxazinane An amino acid derivative resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of leucine by a heteroatom. The definition normally excludes peptides containing leucine residues. chebi_ontology CHEBI:47003 leucine derivative chebi_ontology tetrahydrofuranols CHEBI:47017 tetrahydrofuranol chebi_ontology monohydroxytetrahydrofurans CHEBI:47018 monohydroxytetrahydrofuran chebi_ontology dihydroxytetrahydrofurans CHEBI:47019 dihydroxytetrahydrofuran double-stranded DNA double-stranded DNA Reference: PMID: 21833720 chebi_ontology CHEBI:47278 5-BROMOVINYLDEOXYURIDINE A steroid hormone that is a multi-hydroxylated alpha-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na(+)/K(+)-ATPase (sodium pump). It has been isolated naturally from Strophanthus gratus. PMID: 26868298 https://www.drugbank.ca/drugs/DB01092 0 C29H44O12 InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 LPMXVESGRSUGHW-HBYQJFLCSA-N 584.65250 584.28328 [H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O CHEBI:44461 CHEBI:7805 Beilstein:101712 CAS:630-60-4 DrugBank:DB01092 Drug_Central:2004 FooDB:FDB005482 HMDB:HMDB0015224 KEGG:C01443 KEGG:D00112 KNApSAcK:C00003633 LINCS:LSM-2781 LIPID_MAPS_instance:LMST01120022 PDBeChem:OBN PMID:10438974 PMID:1316269 PMID:16529963 PMID:20372980 PMID:31075189 PMID:31170971 PMID:31548455 PMID:31986323 PMID:32326025 PMID:32368275 PMID:32488807 PMID:32569558 PMID:9872395 Reaxys:101712 Wikipedia:Ouabain 3-(6-deoxy-alpha-L-mannopyranosyloxy)-1beta,5beta,11alpha,14,19-pentahydroxy-5beta-card-20(22)-enolide Ouabain chebi_ontology 3-(alpha-L-rhamnopyranosyloxy)-1beta,5beta,11alpha,14,19-pentahydroxy-5beta-card-20(22)-enolide G-Strophanthin Ouabagenin L-Rhamnoside Ouabagenin-L-rhamnosid Ouabain anhydrous Ouabaine Oubain Strodival CHEBI:472805 ouabain A member of the class of isoquinolines that is the sulfonamide obtained by formal condensation of the sulfo group of isoquinoline-5-sulfonic acid with the primary amino group of N(1)-[3-(4-bromophenyl)prop-2-en-1-yl]ethane-1,2-diamine. Reference: PMID: 2156866 0 C20H20BrN3O2S InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2 ZKZXNDJNWUTGDK-UHFFFAOYSA-N 446.360 445.04596 [H]C(CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2)=C([H])C1=CC=C(Br)C=C1 CAS:127243-85-0 DrugBank:DB07995 LINCS:LSM-2608 PDBeChem:IQB PMID:26596264 PMID:26747511 PMID:26750148 PMID:26807018 Reaxys:8160271 Wikipedia:H-89 N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide chebi_ontology H 89 H-89 N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE CHEBI:47495 N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide A dibenzoazepine that is 5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)propyl group at the nitrogen atom. 0 C19H24N2 InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 BCGWQEUPMDMJNV-UHFFFAOYSA-N 280.40734 280.19395 CN(C)CCCN1c2ccccc2CCc2ccccc12 CHEBI:47498 CHEBI:5881 Beilstein:256892 CAS:50-49-7 DrugBank:DB00458 Drug_Central:1427 Gmelin:1572523 HMDB:HMDB0001848 KEGG:C07049 KEGG:D08070 LINCS:LSM-2852 PDBeChem:IXX PMID:20825390 Patent:US2554736 Reaxys:256892 Wikipedia:Imipramine 3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine Imipramine chebi_ontology 10,11-dihydro-N,N-dimethyl-5H-dibenz[b,f]azepine-5-propanamine 3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE 5-[3-(dimethylamino)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine Antideprin Imipramin Irmin Melipramine N-(gamma-dimethylaminopropyl)iminodibenzyl imipramine imipraminum imizine CHEBI:47499 imipramine A peptide antibiotic that is vancomycin lacking the disaccharide moiety. 0 C53H52Cl2N8O17 InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1 JHIKFOISFAQTJQ-YZANBJIASA-N 1143.92900 1142.28275 CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O)c(Cl)c2 CAS:82198-76-3 MetaCyc:CPD-15745 PMID:11470430 PMID:14649827 PMID:15785812 PMID:22177724 Reaxys:6049255 (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid chebi_ontology Aglucovancomycin B Balhimycin aglycon CHEBI:47724 vancomycin aglycone chebi_ontology aminoglycosides CHEBI:47779 aminoglycoside 2597 A dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(dimethylamino)propyl group. One of the more sedating tricyclic antidepressants, it is used as the hydrochloride salt for the treatment of depression as well as obsessive-compulsive disorder and phobias. https://www.drugbank.ca/drugs/DB01242 0 C19H23ClN2 InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 GDLIGKIOYRNHDA-UHFFFAOYSA-N 314.85210 314.15498 CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 CHEBI:3754 CHEBI:47359 Beilstein:1323477 CAS:303-49-1 ChemIDplus:1323477 ChemIDplus:303-49-1 CiteXplore:12007764 CiteXplore:12084414 CiteXplore:16085036 CiteXplore:17471183 CiteXplore:19810911 DrugBank:DB01242 Drug_Central:701 KEGG COMPOUND:303-49-1 KEGG COMPOUND:C06918 KEGG:C06918 KEGG:D07727 LINCS:LSM-3171 NIST Chemistry WebBook:303-49-1 PDBeChem:CXX PMID:12007764 PMID:12084414 PMID:16085036 PMID:17471183 PMID:19747949 PMID:19810911 Patent:CH371799 Patent:US3467650 Reaxys:1323477 Wikipedia:Clomipramine 3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine Clomipramine chebi_ontology 3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE 3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine 3-chloroimipramine C19H23ClN2 CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 G 34586 InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 InChIKey=GDLIGKIOYRNHDA-UHFFFAOYSA-N chlorimipramine monochlorimipramine CHEBI:47780 Clomipramine clomipramine Any oxo steroid where an oxo substituent is located at position 3. 0 C19H29OR 273.434 273.22184 C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CCC(C4)=O)C CHEBI:13607 CHEBI:1653 CHEBI:20182 CHEBI:71186 KEGG COMPOUND:C01876 KEGG:C01876 MetaCyc:3-Oxosteroids PMID:9811880 chebi_ontology 3-Oxosteroid 3-oxo steroids 3-oxosteroid 3-oxosteroids a 3-oxosteroid CHEBI:47788 3-oxo steroid Organic heterobicyclic compounds containing a two furan rings ortho-fused to each other. chebi_ontology furofurans CHEBI:47790 furofuran A mancude organic heterotricyclic parent that consists of a seven-membered nitrogen hetrocycle fused with two benzene rings. 0 C14H11N InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H LCGTWRLJTMHIQZ-UHFFFAOYSA-N 193.249 193.08915 N1C2=C(C=CC=C2)C=CC2=C1C=CC=C2 Beilstein:1343358 CAS:256-96-2 Chemspider:8857 PDBeChem:ONB PMID:11767950 PMID:12052500 PMID:12061877 PMID:15837018 PMID:16203183 PMID:17236778 PMID:18779941 PMID:19486265 PMID:19774656 PMID:20922935 PMID:21087114 PMID:21441615 PMID:22322005 PMID:22751668 PMID:2322636 PMID:24358274 PMID:27175105 PMID:27389944 PMID:27807790 PMID:30660838 PMID:30754023 PMID:30823329 PMID:31718245 PMID:33381027 PMID:33842007 PMID:3680120 PMID:4146691 PMID:5982986 PMID:7587936 PMID:8385460 PMID:870507 Reaxys:1343358 Wikipedia:Dibenzazepine 5H-dibenzo[b,f]azepine chebi_ontology 2,2'-iminostilbene 2,3,6,7-dibenzazepine 5H-Dibenz[b,f]azepin 5H-dibenz[b,f]azepine 5H-dibenzazepine dibenz(b,f)azepine dibenzazepine iminostilbene o,o'-iminostilbene CHEBI:47802 5H-dibenzo[b,f]azepine dibenzoazepine chebi_ontology dibenzazepine dibenzoazepines CHEBI:47804 dibenzoazepine A pyridoisoquinoline comprising emetam having methoxy substituents at the 6'-, 7'-, 10- and 11-positions. It is an antiprotozoal agent and emetic. It inhibits SARS-CoV2, Zika and Ebola virus replication and displays antimalarial, antineoplastic and antiamoebic properties. 0 C29H40N2O4 InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 AUVVAXYIELKVAI-CKBKHPSWSA-N 480.63898 480.29881 [H][C@]1(C[C@@]2([H])NCCc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC Beilstein:100834 Beilstein:6253162 CAS:483-18-1 DrugBank:DB13393 Drug_Central:1001 KEGG:C09421 KNApSAcK:C00001849 LINCS:LSM-2041 MetaCyc:CPD-14817 PMID:14119536 PMID:16109351 PMID:17094176 PMID:19227966 PMID:29872540 PMID:31436297 PMID:31533472 PMID:31734270 PMID:31775307 PMID:31964796 PMID:32245264 PMID:32251767 Reaxys:100834 Wikipedia:Emetine 6',7',10,11-tetramethoxyemetan Emetine chebi_ontology Emetan Emetin cephaeline methyl ether cephaline-O-methyl ether methyl cephaeline CHEBI:4781 emetine CHEBI:27220 CHEBI:36947 chebi_ontology urea derivatives CHEBI:47857 ureas A chemical compound that can be excited by light of a specific wavelength and subsequently transfer energy to a chosen reactant. This is commonly molecular oxygen within a cancer tissue, which is converted to (highly rective) singlet state oxygen. This rapidly reacts with any nearby biomolecules, ultimately killing the cancer cells. chebi_ontology photosensitising agent CHEBI:47868 photosensitizing agent Organic derivatives of sulfonic acid in which the sulfo group is linked directly to carbon of an alkyl group. CHEBI:13809 CHEBI:33553 chebi_ontology alkanesulfonic acids alkylsulfonic acids CHEBI:47901 alkanesulfonic acid An alkanethiol is a compound in which a sulfanyl group, -SH, is attached to an alkyl group. 0 HSR 33.074 32.97990 *S CHEBI:13812 CHEBI:22328 CHEBI:2585 KEGG:C00812 chebi_ontology Alkyl thiol alkanethiols alkyl thiols an alkyl thiol CHEBI:47908 alkanethiol A 3-oxo steroid conjugated to a C=C double bond at the alpha,beta position. 0 C19H27OR 271.418 271.20619 C12C(C3C(C(CC3)*)(C)CC1)CCC=4C2(CCC(C4)=O)C CHEBI:13604 CHEBI:1626 CHEBI:20157 KEGG:C00619 MetaCyc:3-Oxo-Delta-4-Steroids chebi_ontology 3-Oxo-delta4-steroid 3-oxo Delta(4)-steroid 3-oxo Delta(4)-steroids 3-oxo-Delta(4) steroids a 3-oxo-Delta(4)-steroid CHEBI:47909 3-oxo-Delta(4) steroid Any member of the 'superclass' flavonoids whose skeleton is based on 1-benzopyran with an aryl substituent at position 2. The term was originally restricted to natural products, but is now also used to describe semi-synthetic and fully synthetic compounds. CHEBI:13638 CHEBI:24044 CHEBI:5077 KEGG:C01579 Wikipedia:Flavonoid Flavonoid chebi_ontology 2-aryl-1-benzopyran 2-aryl-1-benzopyrans flavonoids CHEBI:47916 flavonoid Ethers ROR' where R has a double bond adjacent to the oxygen of the ether linkage. 0 C2OR4 40.02080 39.99491 [*]\C([*])=C(\[*])O[*] enol ether chebi_ontology enol ethers CHEBI:47985 enol ether A compound, usually an anti-bacterial agent or a toxin, which inhibits the synthesis of a protein. chebi_ontology protein synthesis antagonist protein synthesis antagonists protein synthesis inhibitors CHEBI:48001 protein synthesis inhibitor Anthracyclines are polyketides that have a tetrahydronaphthacenedione ring structure attached by a glycosidic linkage to the amino sugar daunosamine. anthracycline chebi_ontology anthracyclines CHEBI:48120 anthracycline chebi_ontology Schwefeloxide oxides of sulfur sulfur oxides CHEBI:48154 sulfur oxide A substance used locally on humans and other animals to destroy harmful microorganisms or to inhibit their activity (cf. disinfectants, which destroy microorganisms found on non-living objects, and antibiotics, which can be transported through the lymphatic system to destroy bacteria within the body). Wikipedia:Antiseptic chebi_ontology antiseptic antiseptic agent antiseptic agents antiseptics local antiinfective agents local microbicides topical antiinfective agents topical microbicides CHEBI:48218 antiseptic drug An antimicrobial agent that is applied to non-living objects to destroy harmful microorganisms or to inhibit their activity. chebi_ontology Desinfektionsmittel desinfectant disinfectants disinfecting agent CHEBI:48219 disinfectant chebi_ontology serotonergic agents serotonergic drugs serotonin drugs CHEBI:48278 serotonergic drug Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or serotonergic agonists. chebi_ontology 5-HT antagonists 5-hydroxytryptamine antagonists antiserotonergic agents serotonin antagonists serotonin blockaders CHEBI:48279 serotonergic antagonist A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. chebi_ontology Parfuem aroma arome essence parfum perfume scent CHEBI:48318 fragrance A solvent that is composed of polar molecules. Polar solvents can dissolve ionic compounds or ionisable covalent compounds. polar solvent chebi_ontology polar solvents CHEBI:48354 polar solvent chebi_ontology CHEBI:48355 non-polar solvent A polar solvent that is capable of acting as a hydron (proton) donor. protogenic solvent chebi_ontology CHEBI:48356 protic solvent chebi_ontology CHEBI:48357 aprotic solvent A solvent with a comparatively high relative permittivity (or dielectric constant), greater than ca. 15, and a sizable permanent dipole moment, that cannot donate suitably labile hydrogen atoms to form strong hydrogen bonds. dipolar aprotic solvent chebi_ontology CHEBI:48358 polar aprotic solvent Solvent that is capable of acting as a hydron (proton) acceptor. protophilic solvent chebi_ontology HBA solvent hydrogen bond acceptor solvent CHEBI:48359 protophilic solvent Self-ionizing solvent possessing both characteristics of Bronsted acids and bases. amphiprotic solvent chebi_ontology CHEBI:48360 amphiprotic solvent 0 CH4N2O InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) XSQUKJJJFZCRTK-UHFFFAOYSA-N 60.05534 60.03236 NC(O)=N Beilstein:773698 CAS:4744-36-9 carbamimidic acid chebi_ontology H2N-C(=NH)-OH H2N-C(OH)=NH HO-C(=NH)-NH2 Isoharnstoff carbamimic acid carbonamidimidic acid isourea pseudourea CHEBI:48376 carbamimidic acid Compounds derived from oxoacids RkE(=O)l(OH)m (l =/= 0) by replacing =O by =NR; thus tautomers of amides. In organic chemistry an unspecified imidic acid is generally a carboximidic acid, RC(=NR)(OH). imidic acid imidic acids chebi_ontology imidic acids imino acids CHEBI:48377 imidic acid carboximidic acid carboximidic acids chebi_ontology carboximidic acids CHEBI:48378 carboximidic acid A carboximidic acid that is the imidic acid tautomer of urea, H2NC(=NH)OH, and its hydrocarbyl derivatives. isoureas chebi_ontology isoureas CHEBI:48379 isourea An organic heterobicyclic compound that consists of an imidazole ring ortho-fused to a pyridazine ring. chebi_ontology imidazopyridazines CHEBI:48382 imidazopyridazine A drug used in the treatment of Parkinson's disease. Wikipedia:Antiparkinson chebi_ontology antiparkinson agent CHEBI:48407 antiparkinson drug An agent and endogenous substances that antagonize or inhibit the development of new blood vessels. CHEBI:67170 Wikipedia:Angiogenesis_inhibitor chebi_ontology angiogenesis antagonist angiostatic agents anti-angiogenic agent CHEBI:48422 angiogenesis inhibitor chebi_ontology CHEBI:48433 angiotensin chebi_ontology CHEBI:48513 carbazoles Esters or salts of methanesulfonic acid. chebi_ontology CHEBI:48544 methanesulfonates Any molecule that contains five amino-acid residues connected by peptide linkages. chebi_ontology pentapeptides CHEBI:48545 pentapeptide phenylindole chebi_ontology phenylindoles CHEBI:48559 phenylindole A drug used for its effects on dopamine receptors, on the life cycle of dopamine, or on the survival of dopaminergic neurons. chebi_ontology dopamine agent dopamine agents dopamine drug dopamine drugs dopaminergic agents CHEBI:48560 dopaminergic agent A drug that binds to but does not activate dopamine receptors, thereby blocking the actions of dopamine or exogenous agonists. chebi_ontology dopamine antagonist dopamine blocker dopamine receptor antagonist dopaminergic antagonists CHEBI:48561 dopaminergic antagonist A role played by a substance that can react readily with, and thereby eliminate, radicals. chebi_ontology free radical scavengers free-radical scavenger CHEBI:48578 radical scavenger chebi_ontology heteroarylpiperidines CHEBI:48585 heteroarylpiperidine chebi_ontology piperidone CHEBI:48589 piperidones chebi_ontology hydroxypiperidines CHEBI:48590 hydroxypiperidine chebi_ontology N-acylpiperidines CHEBI:48591 N-acylpiperidine chebi_ontology benzocycloheptapyridines CHEBI:48593 benzocycloheptapyridine chebi_ontology piperidinium ions CHEBI:48633 piperidinium ion A drug that prevent fibrinolysis or lysis of a blood clot or thrombus. chebi_ontology antifibrinolytic agent antifibrinolytic agents antifibrinolytic drugs CHEBI:48675 antifibrinolytic drug A drug that affects the function of fibrin in blood coagulation. chebi_ontology fibrin modulating agent fibrin modulating agents fibrin modulating drugs CHEBI:48676 fibrin modulating drug Substance which binds to cell receptors normally responding to naturally occurring substances and which produces a response of its own. agonist chebi_ontology agonista agoniste agonists CHEBI:48705 agonist Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances. antagonist chebi_ontology antagonista antagoniste antagonists CHEBI:48706 antagonist 0 CN 26.017 26.00307 C(#N)* CHEBI:36824 CHEBI:48818 PDBeChem:CYN cyanido cyano chebi_ontology -C#N -CN CYANIDE GROUP NC- carbonitrile group CHEBI:48819 cyano group 0 H2O3S InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3) LSNNMFCWUKXFEE-UHFFFAOYSA-N 82.08008 81.97247 OS(O)=O CHEBI:26837 CHEBI:9344 CAS:7782-99-2 Gmelin:1458 KEGG:C00094 KNApSAcK:C00019662 PDBeChem:SO3 UM-BBD_compID:c0348 Sulfurous acid dihydrogen trioxosulfate dihydroxidooxidosulfur sulfurous acid trioxosulfuric acid chebi_ontology H2SO3 S(O)(OH)2 Sulfite [SO(OH)2] acide sulfureux acido sulfuroso schweflige Saeure sulphurous acid CHEBI:48854 sulfurous acid Any drug that binds to but does not activate cholinergic receptors, thereby blocking the actions of acetylcholine or cholinergic agonists. chebi_ontology Anticholinergika Anticholinergikum acetylcholine antagonists acetylcholine receptor antagonist agent anticholinergique agente anticolinergico agentes anticolinergicos anticholinergic agents anticholinergics anticholinergiques anticolinergicos cholinergic-blocking agents CHEBI:48873 cholinergic antagonist A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists. chebi_ontology Antimuskarinika Antimuskarinikum agente antimuscarinico agentes antimuscarinicos agents antimuscariniques antimuscarinic agents antimuscarinicos muscarinic acetylcholine receptor antagonist muscarinic antagonists CHEBI:48876 muscarinic antagonist chebi_ontology pyridoindoles CHEBI:48888 pyridoindole An azole in which the five-membered heterocyclic aromatic skeleton contains a N atom and one S atom. chebi_ontology thiazole CHEBI:48901 thiazoles Any L-alpha-amino acid carrying an N-acyl substituent. 0 C3H3NO3R2 101.061 101.01129 CHEBI:13240 CHEBI:7232 KEGG:C02850 chebi_ontology N-Acyl-L-amino acid CHEBI:48927 N-acyl-L-alpha-amino acid -1 C5H9O2 InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1 WLAMNBDJUVNPJU-UHFFFAOYSA-M 101.12376 101.06080 CCC(C)C([O-])=O Beilstein:4127269 2-methylbutanoate chebi_ontology 2-methylbutanoate CHEBI:48946 2-methylbutyrate PMID: 32366720; PMID: 31690059 https://www.drugbank.ca/drugs/DB14066 0 C38H42N2O6 InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 WVTKBKWTSCPRNU-KYJUHHDHSA-N 622.751 622.30429 COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34 CAS:518-34-3 KEGG:C09654 KNApSAcK:C00001919 KNApSAcK:C00025278 LINCS:LSM-6539 (+)-Tetrandrine chebi_ontology Tetrandrine CHEBI:49 (+)-Tetrandrine A chemical substance which inhibits the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites. chebi_ontology hormone antagonists CHEBI:49020 hormone antagonist A compound that inhibits the action of prostaglandins. Wikipedia:Prostaglandin_antagonist chebi_ontology prostaglandin inhibitor CHEBI:49023 prostaglandin antagonist chebi_ontology drug metabolites CHEBI:49103 drug metabolite A drug used to treat asthma. chebi_ontology anti-asthmatic agent anti-asthmatic agents anti-asthmatic drugs CHEBI:49167 anti-asthmatic drug An EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor that inhibits H(+)/K(+)-exchanging ATPase, EC 3.6.3.10. Such compounds are also known as proton pump inhibitors. Wikipedia:Proton_pump_inhibitor chebi_ontology (K(+) + H(+))-ATPase inhibitor (K(+) + H(+))-ATPase inhibitors ATP phosphohydrolase (H(+)/K(+)-exchanging) inhibitor ATP phosphohydrolase (H(+)/K(+)-exchanging) inhibitors EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitors EC 3.6.3.10 inhibitor EC 3.6.3.10 inhibitors H(+)-K(+)-ATPase inhibitor H(+)-K(+)-ATPase inhibitors H(+)/K(+)-ATPase inhibitor H(+)/K(+)-ATPase inhibitors H(+)/K(+)-exchanging ATPase inhibitor H(+)/K(+)-exchanging ATPase inhibitors H,K-ATPase inhibitor H,K-ATPase inhibitors proton pump inhibitor proton pump inhibitors CHEBI:49200 EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor One of various classes of drugs with different action mechanisms used to treat or ameliorate peptic ulcer or irritation of the gastrointestinal tract. chebi_ontology anti-ulcer agent anti-ulcer agents anti-ulcer drugs CHEBI:49201 anti-ulcer drug chebi_ontology CHEBI:49318 piperidine antibiotic A chemical substance that prevents or reduces the probability of conception. chebi_ontology contraceptive agent contraceptive drugs CHEBI:49323 contraceptive drug An aminopyrimidine that is 2-methylpyrimidine which is substituted at position 4 by the primary amino group of 2-amino-1,3-thiazole-5-carboxylic acid and at position 6 by a 4-(2-hydroxyethyl)piperazin-1-yl group, and in which the carboxylic acid group has been formally condensed with 2-chloro-6-methylaniline to afford the corresponding amide. A multi-targeted kinase inhibitor, it is used, particularly as the monohydrate, for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). PMID: 24841273; PMID: 26868298 https://www.drugbank.ca/drugs/DB01254 0 C22H26ClN7O2S InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) ZBNZXTGUTAYRHI-UHFFFAOYSA-N 488.00652 487.15572 Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 CHEBI:38943 CHEBI:49372 CAS:302962-49-8 DrugBank:DB01254 Drug_Central:785 HMDB:HMDB0015384 KEGG:D03658 LINCS:LSM-1020 PDBeChem:1N1 PMID:16775234 PMID:17154512 PMID:18020922 PMID:18784745 PMID:18797457 PMID:18823558 PMID:19494352 PMID:19502192 PMID:19640584 PMID:21226671 PMID:22411867 PMID:22740998 PMID:22992064 PMID:23065516 Patent:US7125875 Patent:US7941725 Patent:WO2010067374 Patent:WO2010139979 Reaxys:9966762 Wikipedia:Dasatinib N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide chebi_ontology BMS Dasatinib BMS-354825 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE anh. dasatinib anhydrous dasatinib dasatinib dasatinib (anh.) dasatinibum CHEBI:49375 dasatinib (anhydrous) 0 H InChI=1S/H YZCKVEUIGOORGS-UHFFFAOYSA-N 1.00794 1.00783 [H] CHEBI:24634 CHEBI:49636 WebElements:H hydrogen chebi_ontology 1H H Wasserstoff hidrogeno hydrogen hydrogene CHEBI:49637 hydrogen atom A member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the indole ring is substituted at positions 1, 2 and 5 by p-chlorobenzoyl, methyl, and methoxy groups, respectively. A non-steroidal anti-inflammatory drug, it is used in the treatment of musculoskeletal and joint disorders including osteoarthritis, rheumatoid arthritis, gout, bursitis and tendinitis. Reference: PMID: 5284360 0 C19H16ClNO4 InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CGIGDMFJXJATDK-UHFFFAOYSA-N 357.78800 357.07679 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 CHEBI:49660 CHEBI:5918 Beilstein:497341 CAS:53-86-1 DrugBank:DB00328 Drug_Central:1440 Gmelin:1446006 HMDB:HMDB0014473 KEGG:C01926 KEGG:D00141 KNApSAcK:C00030512 LINCS:LSM-3275 MetaCyc:CPD-10545 PDBeChem:IMN PMID:22931205 PMID:23992308 PMID:28166217 PMID:5952296 PMID:6039425 Patent:BE379378 Patent:US3161654 Reaxys:497341 Wikipedia:Indometacin [1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid chebi_ontology 1-(p-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid Aconip Indocin Indomethacin indometacin indometacina indometacine indometacinum {1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid CHEBI:49662 indometacin PMID: 15288617 https://www.drugbank.ca/drugs/DB00478 CHEBI:8864 chebi_ontology CHEBI:49886 rimantadine 39937 A compound of zinc and chloride ions in the ratio 1:2. It exists in four crystalline forms, in each of which the Zn(2+) ions are trigonal planar coordinated to four chloride ions. ChemIDplus:7646-85-7 CiteXplore:7615984 Gmelin:430396 KEGG DRUG:D02058 MolBase:1125 NIST Chemistry WebBook:7646-85-7 Wikipedia:Zinc_Chloride zinc dichloride zinc(2+) chloride zinc(II) chloride Cl2Zn InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2 InChIKey=JIAARYAFYJHUJI-UHFFFAOYSA-L Zinkchlorid ZnCl2 [Cl-].[Cl-].[Zn++] butter of zinc chlorure de zinc dichlorozinc zinc chloride zinc chloride, anhydrous CHEBI:49976 zinc chloride zinc dichloride A member of the class of flavones having one or more glycosyl residues attached at unspecified positions. glycosyloxyflavone chebi_ontology flavone glycoside flavone glycosides glycosyloxyflavones CHEBI:50018 glycosyloxyflavone A compound formally derived from ammonia by replacing one, two or three hydrogen atoms by organyl groups. chebi_ontology organic amino compounds CHEBI:50047 organic amino compound An agent that binds to and activates excitatory amino acid receptors. chebi_ontology excitatory amino acid agonists excitatory amino acid receptor agonist excitatory amino acid receptor agonists CHEBI:50103 excitatory amino acid agonist Any hormone that is responsible for controlling sexual characteristics and reproductive function. chebi_ontology Geschlechtshormon Geschlechtshormone Sexualhormon Sexualhormone hormone sexuelle hormones sexuelles sex hormones CHEBI:50112 sex hormone A hormone that stimulates or controls the development and maintenance of female sex characteristics in mammals by binding to oestrogen receptors. The oestrogens are named for their importance in the oestrous cycle. The oestrogens that occur naturally in the body, notably estrone, estradiol, estriol, and estetrol are steroids. Other compounds with oestrogenic activity are produced by plants (phytoestrogens) and fungi (mycoestrogens); synthetic compounds with oestrogenic activity are known as xenoestrogens. Wikipedia:Estrogen chebi_ontology Estrogene Oestrogen Oestrogene estrogene estrogenes estrogenes Hormon estrogeno estrogenos estrogens oestrogen oestrogene oestrogenes oestrogens CHEBI:50114 estrogen 0 CF3 69.00591 68.99521 C(F)(*)(F)F trifluoromethyl chebi_ontology -CF3 CHEBI:50127 trifluoromethyl group A drug that softens, separates, and causes desquamation of the cornified epithelium or horny layer of skin. Keratolytic drugs are used to expose mycelia of infecting fungi or to treat corns, warts, and certain other skin diseases. chebi_ontology desquamating agent keratolytic agent keratolytic drugs skin-peeling agent CHEBI:50176 keratolytic drug A drug used to treat or prevent skin disorders or for the routine care of skin. chebi_ontology dermatologic agent dermatologic drugs dermatological agent CHEBI:50177 dermatologic drug A compound which inhibits the movement of an ion across an energy-transducing cell membrane. chebi_ontology ion transport inhibitors ion-transport inhibitor ion-transport inhibitors CHEBI:50184 ion transport inhibitor Salts from maleic acid. maleate salt chebi_ontology maleate salts CHEBI:50221 maleate salt Any protective agent counteracting or neutralizing the action of poisons. chebi_ontology antidotes CHEBI:50247 antidote A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug. PMID:23993918 PMID:23998799 PMID:24329110 PMID:24628402 PMID:24709544 PMID:25144792 PMID:25157234 PMID:25269430 PMID:25391982 PMID:25591121 PMID:25620096 PMID:25795057 PMID:26028253 PMID:26184144 PMID:28070577 PMID:28215138 PMID:28219047 PMID:28259775 PMID:28319647 PMID:28329729 PMID:28334528 Wikipedia:Prodrug chebi_ontology Prodrugs CHEBI:50266 prodrug Synthetic or natural substance which is given to prevent a disease or disorder or are used in the process of treating a disease or injury due to a poisonous agent. chebi_ontology chemoprotectant chemoprotectants chemoprotective agent chemoprotective agents protective agents CHEBI:50267 protective agent A substance that does not act as agonist or antagonist but does affect the gamma-aminobutyric acid receptor-ionophore complex. GABA-A receptors appear to have at least three allosteric sites at which modulators act: a site at which benzodiazepines act by increasing the opening frequency of gamma-aminobutyric acid-activated chloride channels; a site at which barbiturates act to prolong the duration of channel opening; and a site at which some steroids may act. chebi_ontology GABA modulators CHEBI:50268 GABA modulator chebi_ontology CHEBI:50312 onium compound Mononuclear cations derived by addition of a hydron to a mononuclear parent hydride of the pnictogen, chalcogen and halogen families. onium cations chebi_ontology onium cations onium ion onium ions CHEBI:50313 onium cation +1 ClH2 InChI=1S/ClH2/h1H2/q+1 IGJWHVUMEJASKV-UHFFFAOYSA-N 37.46858 36.98395 [H][Cl+][H] Gmelin:331 chloranium chloronium chebi_ontology H2Cl(+) [ClH2](+) CHEBI:50315 chloronium A univalent organyl group obtained by cleaving the bond from C-2 to the side chain of a proteinogenic amino-acid. chebi_ontology canonical amino-acid side-chain canonical amino-acid side-chains proteinogenic amino-acid side-chain proteinogenic amino-acid side-chain groups proteinogenic amino-acid side-chains CHEBI:50325 proteinogenic amino-acid side-chain group 0 CH3S 47.10052 46.99555 SC* sulfanylmethyl chebi_ontology -CH2-SH HS-CH2- cysteine side-chain CHEBI:50326 sulfanylmethyl group 0 C3H5O2 73.07060 73.02895 C(CC(=O)O)* 2-carboxyethyl chebi_ontology glutamic acid side-chain CHEBI:50329 2-carboxyethyl group 0 C2H4NO 58.05930 58.02929 C(=O)(C*)N 2-amino-2-oxoethyl chebi_ontology asparagine side-chain CHEBI:50330 2-amino-2-oxoethyl group 0 C3H6NO 72.08588 72.04494 C(CC(=O)N)* 3-amino-3-oxopropyl chebi_ontology glutamine side-chain CHEBI:50331 3-amino-3-oxopropyl group chebi_ontology pyridinium ions CHEBI:50334 pyridinium ion 0 C7H7O 107.12988 107.04969 C1=C(C*)C=CC(=C1)O 4-hydroxybenzyl chebi_ontology tyrosine side-chain CHEBI:50336 4-hydroxybenzyl group 0 C9H8N 130.16656 130.06567 N1C=C(C=2C=CC=CC12)C* 1H-indol-3-ylmethyl chebi_ontology tryptophan side-chain CHEBI:50337 1H-indol-3-ylmethyl group 0 C4H5N2 81.09598 81.04527 *CC=1N=CNC1 1H-imidazol-4-ylmethyl chebi_ontology histidine side-chain CHEBI:50338 1H-imidazol-4-ylmethyl group 0 C4H10N 72.12894 72.08132 NCCCC* 4-aminobutyl chebi_ontology lysine side-chain CHEBI:50339 4-aminobutyl group 0 C4H10N3 100.14242 100.08747 NC(=N)NCCC* 3-carbamimidamidopropyl chebi_ontology 3-(carbamimidoylamino)propyl 3-guanidinopropyl arginine side-chain CHEBI:50340 3-carbamimidamidopropyl group 0 C2H5O 45.06050 45.03404 OC(C)* 1-hydroxyethyl chebi_ontology threonine side-chain CHEBI:50341 1-hydroxyethyl group Any of the macrolides obtained as fermentation products from the bacterium Streptomyces avermitilis and consisting of a 16-membered macrocyclic backbone that is fused both benzofuran and spiroketal functions and contains a disaccharide substituent. They have significant anthelmintic and insecticidal properties. PMID:22039784 PMID:22039799 PMID:22542398 PMID:23165468 PMID:8688633 Wikipedia:Avermectin avermectin chebi_ontology avermectins CHEBI:50344 avermectin A 3-oxo steroid that has formula C22H30O5. 0 C22H30O5 InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12?,14-,15-,17-,19+,20-,21-,22-/m0/s1 VHRSUDSXCMQTMA-UWKORSIYSA-N 374.47060 374.20932 CC1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 Beilstein:7113955 11beta,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione chebi_ontology (11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione C22H30O5 InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12?,14-,15-,17-,19+,20-,21-,22-/m0/s1 InChIKey=VHRSUDSXCMQTMA-UWKORSIYSA-N [H][C@@]12CC(C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO CHEBI:50366 6-methylprednisolone Any cholinergic antagonist that inhibits the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the muscarinic antagonists. chebi_ontology parasympatholytics CHEBI:50370 parasympatholytic A primary amine formally derived from ammonia by replacing one hydrogen atom by an aryl group. R-NH2 where R is an aryl group. 0 H2NR 16.023 16.01872 [H]N(*)[H] primary arylamine chebi_ontology an arylamine CHEBI:50471 primary arylamine A group derived from a haloalkane by removal of a hydrogen atom. chebi_ontology haloalkyl groups CHEBI:50491 haloalkyl group A gamma-lactone that consists of a 2-furanone skeleton and its substituted derivatives. 0 C4H4O2 84.074 84.02113 CHEBI:22960 CHEBI:38121 Wikipedia:Butenolide furan-2-one chebi_ontology 2-furanone butenolides CHEBI:50523 butenolide An organic anion arising from deprotonation of the OH function of a phenol compound. chebi_ontology phenolate anions CHEBI:50525 phenolate anion An aliphatic alcohol in which the aliphatic alkane chain is substituted by a hydroxy group at unspecified position. CHEBI:22937 CHEBI:50581 chebi_ontology alkyl alcohols hydroxyalkane hydroxyalkanes CHEBI:50584 alkyl alcohol A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 2. Wikipedia:Prostaglandin-endoperoxide_synthase_2 chebi_ontology COX-2 inhibitor COX-2 inhibitors PGHS-2 inhibitor PGHS-2 inhibitors cyclo-oxygenase 2 inhibitor cyclo-oxygenase 2 inhibitors cyclo-oxygenase-2 inhibitor cyclo-oxygenase-2 inhibitors cyclooxygenase 2 inhibitors cyclooxygenase-2 inhibitor cyclooxygenase-2 inhibitors prostaglandin H synthase-2 inhibitor prostaglandin H synthase-2 inhibitors prostaglandin-endoperoxide synthase 2 inhibitor prostaglandin-endoperoxide synthase 2 inhibitors CHEBI:50629 cyclooxygenase 2 inhibitor A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 1. Wikipedia:PTGS1 chebi_ontology COX-1 inhibitor COX-1 inhibitors PTGS1 inhibitor PTGS1 inhibitors cyclo-oxygenase 1 inhibitor cyclo-oxygenase 1 inhibitors cyclooxygenase 1 inhibitors cyclooxygenase-1 inhibitor cyclooxygenase-1 inhibitors prostaglandin G/H synthase 1 inhibitor prostaglandin G/H synthase 1 inhibitors prostaglandin H2 synthase 1 inhibitor prostaglandin H2 synthase 1 inhibitors prostaglandin-endoperoxide synthase 1 inhibitor prostaglandin-endoperoxide synthase 1 inhibitors CHEBI:50630 cyclooxygenase 1 inhibitor An agent that inhibits bone resorption and/or favor bone mineralization and bone regeneration. Used to heal bone fractures and to treat bone diseases such as osteopenia and osteoporosis. CHEBI:72497 Wikipedia:Osteoporosis chebi_ontology anti-osteopenia agent anti-osteopenia agents anti-osteopenia drug anti-osteopenia drugs anti-osteoporosis agent anti-osteoporosis agents anti-osteoporosis drug anti-osteoporosis drugs anti-osteoporotic anti-osteoporotic agent anti-osteoporotic agents anti-osteoporotic drug anti-osteoporotic drugs anti-osteoporotics antiosteoporotic antiosteoporotics bone density conservation agents bone density conservation drug bone density conservation drugs CHEBI:50646 bone density conservation agent 103 A member of the class of purines that is 6,7-dihydro-1H-purine carrying a thione group at position 6. An adenine analogue, it is used in the treatment of acute lymphocytic leukemia (ALL), chronic myeloid leukemia (CML), Crohn's disease, and ulcerative colitis. A purine that has formula C5H4N4S. PMID: 27344959; PMID: 28855003 https://www.drugbank.ca/drugs/DB01033 0 C5H4N4S InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) GLVAUDGFNGKCSF-UHFFFAOYSA-N 152.17822 152.01567 S=c1[nH]cnc2nc[nH]c12 Beilstein:132916 CAS:50-44-2 ChemIDplus:50-44-2 DrugBank:DB01033 KEGG:C02380 KEGG:D04931 PDBeChem:PM6 PMID:16267626 PMID:28011186 PMID:28166217 PMID:28212467 PMID:28295989 PMID:28301625 PMID:28406092 PMID:28418010 PMID:28484608 PMID:28574837 Patent:US2697709 Patent:US2721866 Reaxys:132916 1,7-dihydro-6H-purine-6-thione Mercaptopurine mercaptopurine chebi_ontology 6 MP 6-MP 6-Mercaptopurine 6-Thiohypoxanthine 6-Thioxopurine C5H4N4S InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) InChIKey=GLVAUDGFNGKCSF-UHFFFAOYSA-N Mercaptopurina Mercapurin Puri-Nethol Purinethol S=c1[nH]cnc2nc[nH]c12 mercaptopurine mercaptopurinum CHEBI:50667 mercaptopurine A substance used either in the prevention or facilitation of pregnancy. chebi_ontology reproductive control agent reproductive control drugs CHEBI:50689 reproductive control drug pyrimidine N-oxide chebi_ontology pyrimidine N-oxides CHEBI:50698 pyrimidine N-oxide A compound in which monosaccharide units are joined by glycosidic linkages. The term is commonly used to refer to a defined structure as opposed to a polymer of unspecified length or a homologous mixture. When the linkages are of other types the compounds are regarded as oligosaccharide analogues. CHEBI:25679 CHEBI:35319 CHEBI:7758 KEGG:C00930 Oligosaccharide oligosaccharides chebi_ontology O-glycosylglycoside O-glycosylglycosides oligosacarido oligosacaridos CHEBI:50699 oligosaccharide A product in capsule, tablet or liquid form that provide essential nutrients, such as a vitamin, an essential mineral, a protein, an herb, or similar nutritional substance. chebi_ontology Dietary Supplement Food Supplementation Nutritional supplement CHEBI:50733 nutraceutical A substance that possess antiestrogenic actions but can also produce estrogenic effects as well. It acts as complete or partial agonist or as antagonist. It can be either steroidal or nonsteroidal in structure. chebi_ontology CHEBI:50739 estrogen receptor modulator A salt of citric acid. chebi_ontology citrate citrate salts citrates CHEBI:50744 citrate salt A compound that interacts with progesterone receptors in target tissues to bring about effects similar to those of progesterone. chebi_ontology gestagen gestagens progestagen progestagens progestogens CHEBI:50745 progestogen An antagonist at the estrogen receptor. chebi_ontology estrogen receptor antagonists CHEBI:50792 estrogen receptor antagonist A steroid which is substituted with one or more fluorine atoms in any position. chebi_ontology fluorinated steroids CHEBI:50830 fluorinated steroid A compound which inhibits or antagonises the biosynthesis or actions of estrogens. chebi_ontology oestrogen antagonist CHEBI:50837 estrogen antagonist Biologically active substance whose activity affects or plays a role in the functioning of the immune system. Wikipedia:Immunotherapy chebi_ontology Biomodulator Immune factor Immunologic factor Immunological factor immunomodulators CHEBI:50846 immunomodulator A drug used to treat allergic reactions. chebi_ontology anti-allergic agents anti-allergic drug anti-allergic drugs CHEBI:50857 anti-allergic agent A natural or synthetic analogue of the hormones secreted by the adrenal gland. chebi_ontology corticoides corticosteroides corticosteroids CHEBI:50858 corticosteroid Any molecular entity that contains carbon. CHEBI:25700 CHEBI:33244 chebi_ontology organic compounds organic entity organic molecular entities CHEBI:50860 organic molecular entity An agent which overcomes insulin resistance by activation of the peroxisome proliferator activated receptor gamma (PPAR-gamma). chebi_ontology PPAR-gamma agonist PPAR-gamma agonists PPARgamma agonist PPARgamma agonists glitazonas glitazone drug glitazones insulin sensitisers insulin sensitizers insulin-sensitising drug insulin-sensitizing agent peroxisome proliferator-activated receptor gamma agonist peroxisome proliferator-activated receptor gamma agonists proliferator activated receptor gamma agonist proliferator activated receptor gamma agonists thiazolidinediones tiazolidinedionas CHEBI:50864 insulin-sensitizing drug A role played by a chemical compound to induce direct or indirect DNA damage. Such damage can potentially lead to the formation of a malignant tumour, but DNA damage does not lead inevitably to the creation of cancerous cells. Wikipedia:Genotoxicity chebi_ontology genotoxic agent genotoxic agents genotoxins CHEBI:50902 genotoxin A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities. chebi_ontology agente carcinogeno cancerigene cancerogene carcinogen carcinogene carcinogenic agents carcinogeno carcinogens CHEBI:50903 carcinogenic agent A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy. Wikipedia:Allergen chebi_ontology alergeno allergene allergenic agent CHEBI:50904 allergen A role played by a chemical compound in biological systems with adverse consequences in embryo developments, leading to birth defects, embryo death or altered development, growth retardation and functional defect. chebi_ontology agent teratogene teratogen teratogeno CHEBI:50905 teratogenic agent A role is particular behaviour which a material entity may exhibit. role chebi_ontology CHEBI:50906 role A poison that interferes with the functions of the nervous system. CHEBI:50911 Wikipedia:Neurotoxin chebi_ontology agente neurotoxico nerve poison nerve poisons neurotoxic agent neurotoxic agents neurotoxicant neurotoxins CHEBI:50910 neurotoxin A drug used to prevent nausea or vomiting. An antiemetic may act by a wide range of mechanisms: it might affect the medullary control centres (the vomiting centre and the chemoreceptive trigger zone) or affect the peripheral receptors. Wikipedia:Antiemetic chebi_ontology anti-emetic anti-emetics antiemetico antiemetics CHEBI:50919 antiemetic An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of non-specific serine/threonine protein kinase (EC 2.7.11.1), a kinase enzyme involved in phosphorylation of hydroxy group of serine or threonine. CHEBI:75764 chebi_ontology A-kinase inhibitor A-kinase inhibitors AP50 kinase inhibitor AP50 kinase inhibitors ATP-protein transphosphorylase inhibitor ATP-protein transphosphorylase inhibitors ATP:protein phosphotransferase (non-specific) inhibitor ATP:protein phosphotransferase (non-specific) inhibitors BR serine/threonine-protein kinase 2 inhibitor BR serine/threonine-protein kinase 2 inhibitors CK-2 inhibitor CK-2 inhibitors CKI inhibitor CKI inhibitors CKII inhibitor CKII inhibitors EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitors EC 2.7.11.1 inhibitor EC 2.7.11.1 inhibitors HIPK2 inhibitor HIPK2 inhibitors Hpr kinase inhibitor Hpr kinase inhibitors M phase-specific cdc2 kinase inhibitor M phase-specific cdc2 kinase inhibitors MKNK2 inhibitor MKNK2 inhibitors PAK-1 inhibitor PAK-1 inhibitors PAK1 inhibitor PAK1 inhibitors PKA inhibitor PKA inhibitors Prp4 protein kinase inhibitor Prp4 protein kinase inhibitors Raf kinase inhibitor Raf kinase inhibitors Raf-1 inhibitor Raf-1 inhibitors STK32 inhibitor STK32 inhibitors T-antigen kinase inhibitor T-antigen kinase inhibitors WEE1Hu inhibitor WEE1Hu inhibitors Wee 1-like kinase inhibitor Wee 1-like kinase inhibitors Wee-kinase inhibitor Wee-kinase inhibitors betaIIPKC inhibitor betaIIPKC inhibitors cAMP-dependent protein kinase A inhibitor cAMP-dependent protein kinase A inhibitors cAMP-dependent protein kinase inhibitor cAMP-dependent protein kinase inhibitors cGMP-dependent protein kinase inhibitor cGMP-dependent protein kinase inhibitors calcium-dependent protein kinase C inhibitor calcium-dependent protein kinase C inhibitors calcium/phospholipid-dependent protein kinase inhibitor calcium/phospholipid-dependent protein kinase inhibitors casein kinase (phosphorylating) inhibitor casein kinase (phosphorylating) inhibitors casein kinase 2 inhibitor casein kinase 2 inhibitors casein kinase I inhibitor casein kinase I inhibitors casein kinase II inhibitor casein kinase II inhibitors casein kinase inhibitor casein kinase inhibitors cyclic AMP-dependent protein kinase A inhibitor cyclic AMP-dependent protein kinase A inhibitors cyclic AMP-dependent protein kinase inhibitor cyclic AMP-dependent protein kinase inhibitors cyclic monophosphate-dependent protein kinase inhibitor cyclic monophosphate-dependent protein kinase inhibitors cyclic nucleotide-dependent protein kinase inhibitor cyclic nucleotide-dependent protein kinase inhibitors cyclin-dependent kinase inhibitor cyclin-dependent kinase inhibitors dsk1 inhibitor dsk1 inhibitors epsilon PKC inhibitor epsilon PKC inhibitors glycogen synthase a kinase inhibitor glycogen synthase a kinase inhibitors glycogen synthase kinase inhibitor glycogen synthase kinase inhibitors hydroxyalkyl-protein kinase inhibitor hydroxyalkyl-protein kinase inhibitors mitogen-activated S6 kinase inhibitor mitogen-activated S6 kinase inhibitors non-specific serine/threonine protein kinase (EC 2.7.11.1) inhibitor non-specific serine/threonine protein kinase (EC 2.7.11.1) inhibitors non-specific serine/threonine protein kinase inhibitor non-specific serine/threonine protein kinase inhibitors p21 activated kinase-1 inhibitor p21 activated kinase-1 inhibitors p82 kinase inhibitor p82 kinase inhibitors phosphorylase b kinase kinase inhibitor phosphorylase b kinase kinase inhibitors protein glutamyl kinase inhibitor protein glutamyl kinase inhibitors protein kinase (phosphorylating) inhibitor protein kinase (phosphorylating) inhibitors protein kinase A inhibitor protein kinase A inhibitors protein kinase CK2 inhibitor protein kinase CK2 inhibitors protein kinase p58 inhibitor protein kinase p58 inhibitors protein phosphokinase inhibitor protein phosphokinase inhibitors protein serine kinase inhibitor protein serine kinase inhibitors protein serine-threonine kinase inhibitor protein serine-threonine kinase inhibitors protein-aspartyl kinase inhibitor protein-aspartyl kinase inhibitors protein-cysteine kinase inhibitor protein-cysteine kinase inhibitors protein-serine kinase inhibitor protein-serine kinase inhibitors protein-serine/threonine kinase inhibitors ribosomal S6 protein kinase inhibitor ribosomal S6 protein kinase inhibitors ribosomal protein S6 kinase II inhibitor ribosomal protein S6 kinase II inhibitors serine kinase inhibitor serine kinase inhibitors serine protein kinase inhibitor serine protein kinase inhibitors serine(threonine) protein kinase inhibitor serine(threonine) protein kinase inhibitors serine-specific protein kinase inhibitor serine-specific protein kinase inhibitors serine/threonine protein kinase inhibitor serine/threonine protein kinase inhibitors threonine-specific protein kinase inhibitor threonine-specific protein kinase inhibitors twitchin kinase inhibitor twitchin kinase inhibitors type-2 casein kinase inhibitor type-2 casein kinase inhibitors CHEBI:50925 EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor An agent that modulates the physiologic angiogenesis process. This is accomplished by endogenous angiogenic proteins and a variety of other chemicals and pharmaceutical agents. chebi_ontology CHEBI:50926 angiogenesis modulating agent A compound that specifically inhibits the reuptake of serotonin in the brain. This increases the serotonin concentration in the synaptic cleft which then activates serotonin receptors to a greater extent. Wikipedia:Selective_serotonin_reuptake_inhibitor chebi_ontology SSRI serotonin reuptake inhibitor CHEBI:50949 serotonin uptake inhibitor A thiadiazolidine in which the 1,3-thiazolidine ring is substituted by two oxo groups. chebi_ontology CHEBI:50990 thiazolidinediones A compound formally derived from ammonia by replacing one hydrogen atom by an organyl group. chebi_ontology primary amino compounds CHEBI:50994 primary amino compound A compound formally derived from ammonia by replacing two hydrogen atoms by organyl groups. chebi_ontology secondary amino compounds CHEBI:50995 secondary amino compound A compound formally derived from ammonia by replacing three hydrogen atoms by organyl groups. chebi_ontology tertiary amino compounds CHEBI:50996 tertiary amino compound A cyclic compound containing nine or more atoms as part of the cyclic system. A cyclic macromolecule. Wikipedia:Macrocycle macrocycle chebi_ontology Makrocyclen Makrozyklen macrocycles makrocyclische Verbindungen makrozyklische Verbindungen CHEBI:51026 macrocycle A chemical substance which binds to specific hormone receptors activating the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites. chebi_ontology CHEBI:51060 hormone agonist A drug that modulates the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites. chebi_ontology hormone receptor modulators CHEBI:51061 hormone receptor modulator chebi_ontology organic halide salts CHEBI:51069 organic halide salt A role played by the molecular entity or part thereof within a chemical context. chebi_ontology CHEBI:51086 chemical role CHEBI:25556 CHEBI:7594 KEGG COMPOUND:C06061 KEGG:C06061 chebi_ontology Nitrogenous compounds nitrogen compounds nitrogen molecular entities CHEBI:51143 nitrogen molecular entity nitrogen group chebi_ontology nitrogen groups nitrogen-containing group nitrogenous group CHEBI:51144 nitrogen group An organic molecule that is electrically neutral carrying a positive and a negative charge in one of its major canonical descriptions. In most dipolar compounds the charges are delocalized; however the term is also applied to species where this is not the case. chebi_ontology dipolar compounds CHEBI:51151 dipolar compound An agent that suppresses cough. Antitussives have a central or a peripheral action on the cough reflex, or a combination of both. Compare with expectorants, which are considered to increase the volume of secretions in the respiratory tract, so facilitating their removal by ciliary action and coughing, and mucolytics, which decrease the viscosity of mucus, facilitating its removal by ciliary action and expectoration. chebi_ontology anti-tussive cough suppressant cough suppressants CHEBI:51177 antitussive 4496 A member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position. A phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position. https://www.drugbank.ca/drugs/DB00623 0 C22H26F3N3OS InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2 PLDUPXSUYLZYBN-UHFFFAOYSA-N 437.52200 437.17487 OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 Beilstein:1189506 Beilstein:61643 CAS:69-23-8 ChemIDplus:69-23-8 CiteXplore:1650428 CiteXplore:5128930 DrugBank:DB00623 Drug_Central:1212 Gmelin:1231182 HMDB:HMDB0014761 KEGG COMPOUND:69-23-8 KEGG COMPOUND:C07010 KEGG DRUG:D07977 KEGG:C07010 KEGG:D07977 LINCS:LSM-3226 NIST Chemistry WebBook:69-23-8 PMID:13950763 PMID:16117689 PMID:1650428 PMID:16839522 PMID:25595294 PMID:5128930 Patent:GB829246 Patent:GB833474 Patent:US3058979 Patent:US3194733 Reaxys:61643 Wikipedia:Fluphenazine 2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethan-1-ol 2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethanol Fluphenazine chebi_ontology 1-(2-hydroxyethyl)-4-(3-(trifluoromethyl-10-phenothiazinyl)propyl)-piperazine 10-(3'-(4''-(beta-hydroxyethyl)-1''-piperazinyl)-propyl)-3-trifluoromethylphenothiazine 10-(3-(2-hydroxyethyl)piperazinopropyl)-2-(trifluoromethyl)phenothiazine 2-(4-(3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl)-1-piperazinyl)ethanol 2-(trifluoromethyl)-10-(3-(1-(beta-hydroxyethyl)-4-piperazinyl)propyl)phenothiazine 4-(3-(-trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol 4-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)-1-piperazineethanol 4-(3-(2-trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol C22H26F3N3OS Fluorfenazine Fluorophenazine Fluorphenazine InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2 InChIKey=PLDUPXSUYLZYBN-UHFFFAOYSA-N OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 Triflumethazine flufenazina fluphenazine fluphenazinum CHEBI:5123 Fluphenazine fluphenazine PMID: 24841273 0 C22H26F3N3OS.2HCl C22H28Cl2F3N3OS InChI=1S/C22H26F3N3OS.2ClH/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29;;/h1-2,4-7,16,29H,3,8-15H2;2*1H MBHNWCYEGXQEIT-UHFFFAOYSA-N 510.445 509.12822 C=12N(C3=C(SC1C=CC=C2)C=CC(=C3)C(F)(F)F)CCCN4CCN(CCO)CC4.Cl.Cl CAS:146-56-5 KEGG:D00791 Fluphenazine hydrochloride chebi_ontology Permitil Prolixin CHEBI:5126 Fluphenazine hydrochloride Polycyclic aromatic hydrocarbons consisting of fused benzene rings in a rectilinear arrangement and their substitution derivatives. chebi_ontology CHEBI:51269 acenes Compounds containing a tetracene skeleton. chebi_ontology naphthacenes CHEBI:51270 tetracenes Quinones containing an acene fused ring system. acenoquinone chebi_ontology acenoquinones CHEBI:51285 acenoquinone chebi_ontology CHEBI:51286 tetracenequinones A diester is a compound containing two ester groups. diester chebi_ontology diesters CHEBI:51307 diester A substance, such as agonists, antagonists, degradation or uptake inhibitors, depleters, precursors, and modulators of receptor function, used for its pharmacological actions on GABAergic systems. chebi_ontology CHEBI:51374 GABA agent Any organic substituent group, regardless of functional type, having two free valences at carbon atom(s). chebi_ontology organodiyl groups CHEBI:51422 organodiyl group chebi_ontology CHEBI:51446 organic divalent group chebi_ontology CHEBI:51447 organic univalent group A carnitinium that is the conjugate acid of (S)-carnitine. +1 C7H16NO3 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m0/s1 PHIQHXFUZVPYII-LURJTMIESA-O 162.20688 162.11247 C[N+](C)(C)C[C@@H](O)CC(O)=O Beilstein:4291981 Reaxys:4291981 (2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium chebi_ontology CHEBI:51453 (S)-carnitinium Cyclopropane and its derivatives formed by substitution. chebi_ontology CHEBI:51454 cyclopropanes A carboxamide resulting from the formal condensation of a carboxylic acid with the amino group of an amino acid. CHEBI:21653 CHEBI:22226 chebi_ontology N-acyl amino acid N-acyl amino acids N-acyl-amino-acid N-acyl-amino-acids N-acylamino acid N-acylamino acids acyl-amino-acid acyl-amino-acids acylamino acids CHEBI:51569 N-acyl-amino acid Compounds containing a pyridine skeleton substituted by two amino groups. chebi_ontology diaminopyridines CHEBI:51598 diaminopyridine Any compound containing two aryl groups connected by a single C atom. chebi_ontology diarylmethanes CHEBI:51614 diarylmethane Any aromatic ether that consists of a benzene skeleton substituted with one or more methoxy groups. chebi_ontology methoxybenzene CHEBI:51683 methoxybenzenes An alpha,beta-unsaturated ketone of general formula R(1)R(2)C=CR(3)-C(=O)R(4) (R(4) =/= H) in which the C=O function is conjugated to a C=C double bond at the alpha,beta position. 0 C3OR4 52.03150 51.99491 [*]\C([*])=C(\[*])C([*])=O Wikipedia:Enone chebi_ontology enones CHEBI:51689 enone An alpha,beta-unsaturated carboxylic ester of general formula R(1)R(2)C=CR(3)-C(=O)OR(4) (R(4) =/= H) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position. 0 C3O2R4 68.03090 67.98983 [*]\C([*])=C(\[*])C(=O)O[*] chebi_ontology enoate enoate esters enoates CHEBI:51702 enoate ester A ketone of general formula R(1)R(2)C=CR(3)-C(=O)R(4) (R(4) =/= H) or R(1)C#C-C(=O)R(2) (R(2) =/= H) in which the ketonic C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position. chebi_ontology alpha,beta-unsaturated ketones CHEBI:51721 alpha,beta-unsaturated ketone A 14beta-hydroxy steroid that is bufan-20,22-dienolide having hydroxy substituents at the 5beta- and 14beta-positions. It has been isolated from the skin of the toad Bufo bufo. PMID: 26868298 0 C24H34O4 InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1 QEEBRPGZBVVINN-BMPKRDENSA-N 386.52440 386.24571 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)c3ccc(=O)oc3)[C@@]1(C)CC[C@H](O)C2 Beilstein:96550 CAS:465-21-4 KEGG:C16922 LIPID_MAPS_instance:LMST01130001 PMID:10438974 PMID:21185919 PMID:23949904 PMID:24484199 PMID:24515724 PMID:24719521 PMID:26111756 PMID:26133118 PMID:26381511 PMID:26446205 PMID:8282340 Reaxys:96550 (3beta,5beta)-3,14-dihydroxybufa-20,22-dienolide chebi_ontology 3,14-Dihydroxy-bufa-20,22-dienolide 3-beta,14-Dihydroxy-5-beta-bufa-20,22-dienolide 3beta,14beta-dihydroxy-5beta-bufa-20,22-dienolide CHEBI:517248 bufalin A carboxylic ester of general formula R(1)R(2)C=CR(3)-C(=O)OR(4) (R(4) =/= H) or R(1)C#C-C(=O)OR(2) (R(2) =/= H) in which the ester C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position. chebi_ontology alpha,beta-unsaturated carboxylic esters CHEBI:51737 alpha,beta-unsaturated carboxylic ester A monocarboxylic amide of general formula R(1)R(2)C=CR(3)-C(=O)NR(4)R(5) or R(1)C#C-C(=O)NR(2)R(3) in which the amide C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position. chebi_ontology alpha,beta-unsaturated amide alpha,beta-unsaturated carboxamide alpha,beta-unsaturated monocarboxylic acid amide alpha,beta-unsaturated monocarboxylic acid amides CHEBI:51750 alpha,beta-unsaturated carboxylic acid amide An alpha,beta-unsaturated carboxylic acid amide of general formula R(1)R(2)C=CR(3)-C(=O)NR(4)R(5) in which the amide C=O function is conjugated to a C=C double bond at the alpha,beta position. 0 C3NOR5 66.03820 65.99799 [*]\C([*])=C(\[*])C(=O)N([*])[*] chebi_ontology enamides CHEBI:51751 enamide A ketone of formula RC(=O)CH3 (R =/= H). chebi_ontology methyl ketones CHEBI:51867 methyl ketone Compounds based upon an indolo[2,3-a]carbazole skeleton. chebi_ontology indolocarbazoles CHEBI:51915 indolocarbazole chebi_ontology organic polycyclic compounds CHEBI:51958 organic polycyclic compound chebi_ontology organic tricyclic compounds CHEBI:51959 organic tricyclic compound An organic anion that is the conjugate base of methanol. -1 CH3O InChI=1S/CH3O/c1-2/h1H3/q-1 NBTOZLQBSIZIKS-UHFFFAOYSA-N 31.03390 31.01894 C[O-] Reaxys:1839368 chebi_ontology methoxide ion CHEBI:52090 methoxide An organic anion that is the conjugate base of ethanol. -1 C2H5O InChI=1S/C2H5O/c1-2-3/h2H2,1H3/q-1 HHFAWKCIHAUFRX-UHFFFAOYSA-N 45.06050 45.03459 CC[O-] Beilstein:1839415 Reaxys:1839415 chebi_ontology ethoxy anion CHEBI:52092 ethoxide PMID: 24841273; PMID: 29557770 https://www.drugbank.ca/drugs/DB04868 0 C28H22F3N7O InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) HHZIURLSWUIHRB-UHFFFAOYSA-N 529.51580 529.18379 Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F CAS:641571-10-0 DrugBank:DB04868 Drug_Central:1932 KEGG:D08953 LINCS:LSM-1099 Wikipedia:Nilotinib 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide nilotinib chebi_ontology AMN 107 AMN107 nilotinib nilotinibum CHEBI:52172 nilotinib A biological role played by the molecular entity or part thereof within a biochemical context. chebi_ontology CHEBI:52206 biochemical role chebi_ontology CHEBI:52208 biophysical role A role played by the molecular entity or part thereof which causes the development of a pathological process. chebi_ontology etiopathogenetic agent etiopathogenetic role CHEBI:52209 aetiopathogenetic role A biological role which describes how a drug interacts within a biological system and how the interactions affect its medicinal properties. chebi_ontology CHEBI:52210 pharmacological role chebi_ontology CHEBI:52211 physiological role Any molecule or ion capable of binding to a central metal atom to form coordination complexes. Wikipedia:Ligand chebi_ontology ligands CHEBI:52214 ligand Any substance introduced into a living organism with therapeutic or diagnostic purpose. CHEBI:33293 CHEBI:33294 chebi_ontology farmaco medicament pharmaceuticals CHEBI:52217 pharmaceutical Any flavonol carrying a 7-hydroxy substituent. 0 C15H3O4R7 247.182 247.00313 C1(=C(C(=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C(=C3*)*)*)*)*)*)O)* chebi_ontology 7-hydroxy-flavonols a 7-O-hydroxy-flavonol CHEBI:52267 7-hydroxyflavonol A compound with the general formula R2C=O (R=/=H) where one or more of the R groups contains an oxy (-O-) group. chebi_ontology oxyketones CHEBI:52395 oxyketone An oxyketone with the general formula R2C(=O) (R=/=H) where one or more of the R groups contains an oxy (-O-) group and the oxy and carbonyl groups are bonded to the same carbon atom. chebi_ontology alpha-oxyketones CHEBI:52396 alpha-oxyketone An EC 3.2.* (glycosylase) inhibitor that interferes with the action of any glycosidase (i.e. enzymes hydrolysing O- and S-glycosyl compounds, EC 3.2.1.*). CHEBI:76776 chebi_ontology EC 3.2.1.* (glycosidase) inhibitors EC 3.2.1.* inhibitor EC 3.2.1.* inhibitors glycosidase (EC 3.2.1.*) inhibitor glycosidase (EC 3.2.1.*) inhibitors glycosidase inhibitor glycosidase inhibitors glycoside hydrolase inhibitors CHEBI:52424 EC 3.2.1.* (glycosidase) inhibitor chebi_ontology inorganic hydroxides CHEBI:52625 inorganic hydroxy compound An ethanolamine substituted at nitrogen by an acyl group. 0 C3H6NO2R 88.08520 88.03985 OCCNC([*])=O CHEBI:50870 CHEBI:52579 chebi_ontology N-acylethanolamines acylethanolamide acylethanolamides an N-acylethanolamine CHEBI:52640 N-acylethanolamine quinolinium ion chebi_ontology quinolinium ions CHEBI:52837 quinolinium ion An organic group that consists of a closed ring. It may be a substituent or a skeleton. chebi_ontology cyclic organic groups CHEBI:52845 cyclic organic group A cyclic macromolecule containing one or more nitrogen atoms in place of carbon either as the divalent group NH for the group CH2 or a single trivalent nitrogen atom for the group CH. chebi_ontology aza macrocycle aza macrocyclic compound aza-macrocycle azamacrocycles CHEBI:52898 azamacrocycle The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds. chebi_ontology antigenic determinant epitope function epitope role CHEBI:53000 epitope A racemate comprising equimolar amounts of (R)- and (S)-donepezil. A centrally acting reversible acetylcholinesterase inhibitor, its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine. Reference: PMID: 17328523 0 C24H29NO3 InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 ADEBPBSSDYVVLD-UHFFFAOYSA-N 379.500 379.21474 C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)OC Beilstein:7081955 CAS:120014-06-4 DrugBank:DB00843 Drug_Central:946 KEGG:D07869 LINCS:LSM-1598 Reaxys:7081955 Wikipedia:Donepezil chebi_ontology donepezil donepezilo donepezilum CHEBI:53289 donepezil A 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has S configuration. 0 C24H29NO3 InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1 ADEBPBSSDYVVLD-FQEVSTJZSA-N 379.49200 379.21474 [H][C@]1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O Beilstein:7081957 Reaxys:7081957 (2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one chebi_ontology CHEBI:53290 (S)-donepezil A 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has R configuration. 0 C24H29NO3 InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1 ADEBPBSSDYVVLD-HXUWFJFHSA-N 379.49200 379.21474 [H][C@@]1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O Beilstein:7081956 PMID:23798321 Reaxys:7081956 (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one chebi_ontology CHEBI:53292 (R)-donepezil Any fatty acid containing at least one C=C double bond. PMID:832335 chebi_ontology CHEBI:53339 olefinic fatty acid chebi_ontology CHEBI:53443 salicylamides The compound salicylanilide and its derivatives. chebi_ontology CHEBI:53468 salicylanilides An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of IMP dehydrogenase (EC 1.1.1.205), so blocking de novo biosynthesis of purine nucleotides. chebi_ontology EC 1.1.1.205 (IMP dehydrogenase) inhibitors EC 1.1.1.205 inhibitor EC 1.1.1.205 inhibitors IMP dehydrogenase (EC 1.1.1.205) inhibitor IMP dehydrogenase (EC 1.1.1.205) inhibitors IMP dehydrogenase inhibitor IMP dehydrogenase inhibitors IMP oxidoreductase inhibitor IMP oxidoreductase inhibitors IMP:NAD(+) oxidoreductase inhibitor IMP:NAD(+) oxidoreductase inhibitors inosinate dehydrogenase inhibitor inosinate dehydrogenase inhibitors inosine 5'-monophosphate dehydrogenase inhibitors inosine monophosphate dehydrogenase inhibitor inosine monophosphate dehydrogenase inhibitors inosine monophosphate oxidoreductase inhibitor inosine monophosphate oxidoreductase inhibitors inosinic acid dehydrogenase inhibitor inosinic acid dehydrogenase inhibitors CHEBI:53746 EC 1.1.1.205 (IMP dehydrogenase) inhibitor A dicarboximide that is piperidine which is substituted by oxo groups at positions 2 and 6. 0 C5H7NO2 InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8) KNCYXPMJDCCGSJ-UHFFFAOYSA-N 113.11460 113.04768 O=C1CCCC(=O)N1 Beilstein:110052 CAS:1121-89-7 Gmelin:971891 KEGG:C07275 PMID:10783491 Reaxys:110052 Piperidine-2,6-dione piperidine-2,6-dione chebi_ontology 2,6-Diketopiperidine 2,6-piperidinedione Glutarimide CHEBI:5435 piperidine-2,6-dione A compound that exhibits agonist activity at the mu-opioid receptor. CHEBI:50136 chebi_ontology mu opioid agonist mu-opioid agonists mu-opioid receptor agonists CHEBI:55322 mu-opioid receptor agonist Any drug found useful in the symptomatic treatment of diarrhoea. chebi_ontology antidiarrheal antidiarrheal agent antidiarrheal agents antidiarrheal drug antidiarrheal drugs antidiarrheals antidiarrhoeal antidiarrhoeal agent antidiarrhoeal agents antidiarrhoeal drugs antidiarrhoeals antiperistaltic antiperistaltic agent antiperistaltic agents antiperistaltic drug antiperistaltic drugs antiperistaltics CHEBI:55323 antidiarrhoeal drug A drug used for its effects on the gastrointestinal system, e.g. controlling gastric acidity, regulating gastrointestinal motility and water flow, and improving digestion. chebi_ontology gastrointestinal agent gastrointestinal agents gastrointestinal drugs CHEBI:55324 gastrointestinal drug A semisynthetic echinocandin anti-fungal drug. It is active against Aspergillus and Candida species and is used for the treatment of invasive candidiasis. PMID: 32366720 https://www.drugbank.ca/drugs/DB00362 0 C58H73N7O17 InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1 JHVAMHSQVVQIOT-MFAJLEFUSA-N 1140.23690 1139.50629 CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O Beilstein:7408417 CAS:166663-25-8 DrugBank:DB00362 KEGG:D03211 PMID:15482216 PMID:16770294 PMID:17316149 PMID:19072176 PMID:19113794 PMID:19877739 PMID:19877740 PMID:19877741 PMID:19877742 PMID:24165173 PMID:24955796 PMID:25473029 Reaxys:7408417 Wikipedia:Anidulafungin N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide chebi_ontology Eraxis anidulafungin anidulafungina anidulafungine anidulafunginum CHEBI:55346 anidulafungin Oxazoles in which the N and O atoms are adjacent. CHEBI:46813 isoxazoles chebi_ontology 1,2-oxazoles CHEBI:55373 isoxazoles An angiotensin compound consisting of the linear heptapeptide sequence L-Asp-L-Arg-L-Val-L-Tyr-L-Ile-L-His-L-Pro. 0 C41H62N12O11 InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 PVHLMTREZMEJCG-GDTLVBQBSA-N 899.00480 898.46610 CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=O Beilstein:8753045 CAS:39386-80-6 CAS:51833-78-4 KEGG:C15850 L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-proline chebi_ontology 8-Des-phe-angiotensin II Angiotensin (1-7) Angiotensin I (1-7) Angiotensin II (1-7) Angiotensin II (1-7) heptapeptide CHEBI:55438 Ile(5)-angiotensin II (1-7) A compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety. Reference: PMID: 25592299 0 C21H23ClFNO2 InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 LNEPOXFFQSENCJ-UHFFFAOYSA-N 375.86400 375.14013 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Beilstein:331267 CAS:52-86-8 DrugBank:DB00502 Drug_Central:1353 KEGG:C01814 KEGG:D00136 LINCS:LSM-3512 PMID:10628896 PMID:11304647 PMID:25007358 PMID:6725621 PMID:7602118 Patent:BE577977 Patent:GB895309 Patent:US3438991 Reaxys:331267 Wikipedia:Haloperidol 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one chebi_ontology 1-(3-p-fluorobenzoylpropyl)-4-p-chlorophenyl-4-hydroxypiperidine 4'-fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidinyl)butyrophenone 4'-fluoro-4-(4-hydroxy-4-(4'-chlorophenyl)piperidino)butyrophenone 4-(4-(para-chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-one Haldol gamma-(4-(p-chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenone haloperidol haloperidolum CHEBI:5613 haloperidol An indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1. It has been isolated from the bark of Sickingia rubra, Symplocus racemosa, Passiflora incarnata, Peganum harmala, Banisteriopsis caapi and Tribulus terrestris, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A. 0 C12H10N2 InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 PSFDQSOCUJVVGF-UHFFFAOYSA-N 182.22120 182.08440 Cc1nccc2c3ccccc3[nH]c12 Beilstein:143898 CAS:486-84-0 KEGG:C09209 KNApSAcK:C00001736 LINCS:LSM-19989 PMID:11473435 PMID:19645722 PMID:20732341 PMID:22757671 PMID:22981972 PMID:23544153 PMID:24103378 PMID:24300779 PMID:24486683 Reaxys:143898 1-methyl-9H-pyrido[3,4-b]indole Harman chebi_ontology 1-methyl-2-carboline 1-methyl-9H-beta-carboline 1-methyl-beta-carboline 1-methylnorharman L-methylpyridobindole aribin aribine harmane locuturin locuturine loturine passiflorin CHEBI:5623 harman A compound having the general formula RR'C(OH)OR'' (R'' =/= H). 0 CH2O2R2 46.025 46.00548 Hemiacetal hemiacetals chebi_ontology hemiacetals CHEBI:5653 hemiacetal A cyclic compound having as ring members atoms of at least two different elements. Heterocyclic compound chebi_ontology compuesto heterociclico compuestos heterociclicos heterocycle heterocyclic compounds CHEBI:5686 heterocyclic compound An organochlorine compound that is diphenylmethane in which each of the phenyl groups is substituted by chlorines at positions 2, 3, and 5, and by a hydroxy group at position 6. An antiseptic that is effective against Gram-positive organisms, it is used in soaps and creams for the treatment of various skin disorders. It is also used in agriculture as an acaricide and fungicide, but is not approved for such use within the European Union. PMID: 32366720; PMID: 31027241 https://www.drugbank.ca/drugs/DB00756 0 C13H6Cl6O2 InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2 ACGUYXCXAPNIKK-UHFFFAOYSA-N 406.90400 403.84990 Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl CAS:70-30-4 DrugBank:DB00756 Drug_Central:1364 HMDB:HMDB0014894 KEGG:C08039 KEGG:D00859 LINCS:LSM-6032 PDBeChem:H3P PMID:1133685 PMID:22313968 PMID:23251633 PMID:397166 PMID:894425 PMID:952574 PPDB:381 Patent:US2250480 Patent:US2435593 Patent:US2812365 Reaxys:2064407 Wikipedia:Hexachlorophene 2,2'-methylenebis(3,4,6-trichlorophenol) chebi_ontology 2,2',3,3',5,5'-hexachloro-6,6'-dihydroxydiphenylmethane 2,2'-dihydroxy-3,3',5,5',6,6'-hexachlorodiphenylmethane 2,2'-dihydroxy-3,5,6,3',5',6'-hexachlorodiphenylmethane 2,2'-methanediylbis(3,4,6-trichlorophenol) Acigena Almederm Armohex Distodin Esaclorofene Exofene Gamophen Gamophene Germa-medica Hexa-Germ Hexabalm Hexafen Hexascrub Hexide Nabac Phiso-Scrub Phisodan Septi-Soft Septisol Septofen Solu-Heks Soy-Dome Staphene O Ster-Zac Steral Steraskin Surgi-Cen Surgi-cin Surofene Tersaseptic Turgex bis(2-hydroxy-3,5,6-trichlorophenyl)methane bis(3,5,6-trichloro-2-hydroxyphenyl)methane hexachlorophene hexachlorophenum hexaclorofeno CHEBI:5693 hexachlorophene Any one of a family of large lipopeptides that are inhibitors of the enzyme 1,3-beta-glucan synthase, thus damaging fungal cell walls. Echinocandins are fungicidal against most Candida spp and fungistatic against Aspergillus spp. chebi_ontology echinocandins CHEBI:57248 echinocandin An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of glycine. 0 C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) DHMQDGOQFOQNFH-UHFFFAOYSA-N 75.06660 75.03203 [NH3+]CC([O-])=O Gmelin:1807 MetaCyc:GLY 2-azaniumylacetate chebi_ontology glycine CHEBI:57305 glycine zwitterion Zwitterionic form of L-leucine. 0 C6H13NO2 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 ROHFNLRQFUQHCH-YFKPBYRVSA-N 131.17290 131.09463 CC(C)C[C@H]([NH3+])C([O-])=O Gmelin:363609 (2S)-2-azaniumyl-4-methylpentanoate chebi_ontology L-leucine leucine zwitterion CHEBI:57427 L-leucine zwitterion Conjugate acid of staurosporine. +1 C28H27N4O3 InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/p+1/t17-,20-,26-,28+/m1/s1 HKSZLNNOFSGOKW-FYTWVXJKSA-O 467.53900 467.20777 C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 MetaCyc:STAUROSPORINE (5S,6R,7R,9R)-6-methoxy-N,5-dimethyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-aminium chebi_ontology (5S,6R,7R,9R)-6-methoxy-5-methyl-7-methylazaniumyl-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one staurosporine staurosporinium cation CHEBI:57491 staurosporinium A fatty acid anion with a chain length of C13 to C22. -1 CO2R 44.010 43.98983 [O-]C([*])=O CHEBI:13652 chebi_ontology a long-chain carboxylate a long-chain fatty acid long-chain fatty acid anions CHEBI:57560 long-chain fatty acid anion A primary aliphatic ammonium ion that is the conjugate acid of ethanolamine arising from protonation of the primary amino function. +1 C2H8NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1 HZAXFHJVJLSVMW-UHFFFAOYSA-O 62.09100 62.06004 [NH3+]CCO 2-hydroxyethanaminium chebi_ontology 2-hydroxyethan-1-aminium ethanolamine ethanolaminium cation CHEBI:57603 ethanolaminium(1+) Zwitterionic form of gamma-amino-beta-hydroxybutyric acid having an anionic carboxy group and a protonated amino group. 0 C4H9NO3 InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8) YQGDEPYYFWUPGO-UHFFFAOYSA-N 119.11920 119.05824 [NH3+]CC(O)CC([O-])=O 4-azaniumyl-3-hydroxybutanoate chebi_ontology 4-amino-3-hydroxybutanoate 4-ammonio-3-hydroxybutanoate CHEBI:57630 gamma-amino-beta-hydroxybutyric acid zwitterion Conjugate base of quercetin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. -1 C15H9O7 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H/p-1 REFJWTPEDVJJIY-UHFFFAOYSA-M 301.22830 301.03538 Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1O 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4-chromen-7-olate chebi_ontology quercetin quercetin anion CHEBI:57694 quercetin-7-olate A D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. 0 C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 ONIBWKKTOPOVIA-SCSAIBSYSA-N 115.13050 115.06333 [O-]C(=O)[C@H]1CCC[NH2+]1 MetaCyc:D-PROLINE (2R)-pyrrolidinium-2-carboxylate chebi_ontology D-proline CHEBI:57726 D-proline zwitterion A D-alpha-amino acid zwitterion that is D-threonine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. 0 C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 AYFVYJQAPQTCCC-STHAYSLISA-N 119.11920 119.05824 C[C@H](O)[C@@H]([NH3+])C([O-])=O (2R,3S)-2-azaniumyl-3-hydroxybutanoate chebi_ontology D-threonine CHEBI:57757 D-threonine zwitterion An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-valine; major species at pH 7.3. 0 C5H11NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 KZSNJWFQEVHDMF-BYPYZUCNSA-N 117.14630 117.07898 CC(C)[C@H]([NH3+])C([O-])=O Gmelin:2826 (2S)-2-azaniumyl-3-methylbutanoate chebi_ontology (2S)-2-ammonio-3-methylbutanoate L-valine CHEBI:57762 L-valine zwitterion Zwitterionic form of L-methionine having a anionic carboxy group and a cationic amino group; major species at pH 7.3. 0 C5H11NO2S InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 FFEARJCKVFRZRR-BYPYZUCNSA-N 149.21100 149.05105 CSCC[C@H]([NH3+])C([O-])=O Gmelin:560248 MetaCyc:MET (2S)-2-azaniumyl-4-(methylsulfanyl)butanoate chebi_ontology (2S)-2-ammonio-4-(methylsulfanyl)butanoate L-methionine CHEBI:57844 L-methionine zwitterion Zwitterionic form of L-threonine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. 0 C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 AYFVYJQAPQTCCC-GBXIJSLDSA-N 119.11920 119.05824 C[C@@H](O)[C@H]([NH3+])C([O-])=O Gmelin:2506280 (2S,3R)-2-azaniumyl-3-hydroxybutanoate chebi_ontology (2S,3R)-2-ammonio-3-hydroxybutanoate L-threonine CHEBI:57926 L-threonine zwitterion Zwitterionic form of D-methionine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. 0 C5H11NO2S InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 FFEARJCKVFRZRR-SCSAIBSYSA-N 149.21100 149.05105 CSCC[C@@H]([NH3+])C([O-])=O MetaCyc:CPD-218 (2R)-2-azaniumyl-4-(methylsulfanyl)butanoate chebi_ontology (2R)-2-ammonio-4-(methylsulfanyl)butanoate D-methionine CHEBI:57932 D-methionine zwitterion A D-alpha-amino acid zwitterion that is D-phenylalanine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. 0 C9H11NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 COLNVLDHVKWLRT-MRVPVSSYSA-N 165.18910 165.07898 [NH3+][C@H](Cc1ccccc1)C([O-])=O MetaCyc:CPD-216 (2R)-2-azaniumyl-3-phenylpropanoate chebi_ontology (2R)-2-ammonio-3-phenylpropanoate D-phenylalanine CHEBI:57981 D-phenylalanine zwitterion The conjugate acid of a primary aliphatic amine. +1 CH5NR 31.05710 31.04220 [NH3+]C[*] chebi_ontology an aliphatic amine primary aliphatic ammonium cation primary aliphatic ammonium cations primary aliphatic ammonium ions CHEBI:58001 primary aliphatic ammonium ion An aminoquinoline that is chloroquine in which one of the N-ethyl groups is hydroxylated at position 2. An antimalarial with properties similar to chloroquine that acts against erythrocytic forms of malarial parasites, it is mainly used as the sulfate salt for the treatment of lupus erythematosus, rheumatoid arthritis, and light-sensitive skin eruptions. PMID: 32150618; PMID: 32205204 Reference: PMID: 32496241 https://www.drugbank.ca/drugs/DB01611 0 C18H26ClN3O InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) XXSMGPRMXLTPCZ-UHFFFAOYSA-N 335.87200 335.17644 CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12 CAS:118-42-3 DrugBank:DB01611 Drug_Central:1395 HMDB:HMDB0015549 KEGG:C07043 KEGG:D08050 LINCS:LSM-5193 PMCID:PMC7122276 PMID:23216212 PMID:23218706 PMID:23481418 PMID:23485647 PMID:23581274 PMID:23778483 PMID:23887202 PMID:23902281 PMID:32215614 PMID:32269046 PMID:32283236 PMID:32294807 PMID:32295788 PMID:32295814 PMID:32311324 PMID:32327429 Patent:US2546658 Reaxys:253894 Wikipedia:Hydroxychloroquine 2-[{4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino]ethanol chebi_ontology (+-)-hydroxychloroquine 2-((4-((7-chloro-4-quinolyl)amino)pentyl)ethylamino)ethanol 2-(N-(4-(7-chlor-4-chinolylamino)-4-methylbutyl)ethylamino)ethanol 7-chloro-4-(4-(N-ethyl-N-beta-hydroxyethylamino)-1-methylbutylamino)quinoline 7-chloro-4-(4-(ethyl(2-hydroxyethyl)amino)-1-methylbutylamino)quinoline 7-chloro-4-[4-(N-ethyl-N-beta-hydroxyethylamino)-1-methylbutylamino]quinoline 7-chloro-4-[5-(N-ethyl-N-2-hydroxyethylamino)-2-pentyl]aminoquinoline NSC4375 Polirreumin hidroxicloroquina hydroxychloroquine hydroxychloroquinum oxichlorochine oxichloroquine CHEBI:5801 hydroxychloroquine Zwitterionic form of L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. 0 C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 DCXYFEDJOCDNAF-REOHCLBHSA-N 132.11790 132.05349 NC(=O)C[C@H]([NH3+])C([O-])=O MetaCyc:ASN (2S)-4-amino-2-azaniumyl-4-oxobutanoate chebi_ontology (2S)-2-ammonio-3-carbamoylpropanoate (2S)-2-azaniumyl-3-carbamoylpropanoate (2S)-4-amino-2-ammonio-4-oxobutanoate L-asparagine CHEBI:58048 L-asparagine zwitterion An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-phenylalanine; major species at pH 7.3. 0 C9H11NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 COLNVLDHVKWLRT-QMMMGPOBSA-N 165.18910 165.07898 [NH3+][C@@H](Cc1ccccc1)C([O-])=O MetaCyc:PHE PMID:21956539 (2S)-2-azaniumyl-3-phenylpropanoate chebi_ontology (2S)-2-ammonio-3-phenylpropanoate L-phenylalanine phenylalanine CHEBI:58095 L-phenylalanine zwitterion PMID: 32366720 https://www.drugbank.ca/drugs/DB06789 0 C27H40O4 InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 DOMWKUIIPQCAJU-LJHIYBGHSA-N 428.605 428.29266 CCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O CAS:630-56-8 Drug_Central:4189 KEGG:C08148 KEGG:D00949 Hydroxyprogesterone caproate chebi_ontology 17-alpha-hydroxy-progesterone caproate 17alpha-Caproyloxypregn-4-ene-3,20-dione 17alpha-Hydroxyprogesterone hexanoate 17alpha-hydroxyprogesterone Primolut depot delalutin gestageno hydroxyprogesterone hexanoate makena oxyprogesterone caproate progesterone caproate CHEBI:5812 Hydroxyprogesterone caproate An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-tyrosine; major species at pH 7.3. 0 C9H11NO3 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 OUYCCCASQSFEME-QMMMGPOBSA-N 181.18850 181.07389 [NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O (2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate chebi_ontology (2S)-2-ammonio-3-(4-hydroxyphenyl)propanoate L-tyrosine CHEBI:58315 L-tyrosine zwitterion A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(2-methylpropyl)phenyl group. 0 C13H18O2 InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) HEFNNWSXXWATRW-UHFFFAOYSA-N 206.28082 206.13068 CC(C)Cc1ccc(cc1)C(C)C(O)=O Beilstein:2049713 CAS:15687-27-1 DrugBank:DB01050 Drug_Central:1407 HMDB:HMDB0001925 KEGG:C01588 KEGG:D00126 LINCS:LSM-1354 PMID:11433218 PMID:12723739 PMID:14562167 PMID:15506544 PMID:16176022 PMID:18335846 PMID:18697608 PMID:21368281 PMID:24168233 PMID:25521617 PMID:25708941 PMID:25915907 PMID:29756342 Patent:GB971700 Patent:US3228831 Patent:US3385886 Patent:US5215755 Patent:US6727286 Reaxys:2049713 Wikipedia:Ibuprofen 2-[4-(2-methylpropyl)phenyl]propanoic acid Ibuprofen chebi_ontology (+-)-2-(p-isobutylphenyl)propionic acid (+-)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid (+-)-ibuprofen (+-)-p-isobutylhydratropic acid (4-isobutylphenyl)-alpha-methylacetic acid (RS)-ibuprofen 2-(4-isobutylphenyl)propanoic acid 4-isobutylhydratropic acid Adran Advil Amibufen Anco Anflagen Apsifen Bluton Brufen Brufort Buburone Butylenin Dolgin Dolgirid Dolgit Dolo-Dolgit Ebufac Epobron Femadon Haltran Ibu-Attritin Ibumetin Ibuprocin Ibutid Inabrin Inoven Lamidon Lebrufen Liptan Medipren Motrin Mynosedin Nobfen Nobgen Nuprin Nurofen Pediaprofen Roidenin Rufen Seclodin Suspren Tabalon Trendar Urem alpha-(4-isobutylphenyl)propionic acid alpha-(p-isobutylphenyl)propionic acid CHEBI:5855 ibuprofen A D-alpha-amino acid zwitterion that is D-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. 0 C9H11NO3 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 OUYCCCASQSFEME-MRVPVSSYSA-N 181.18850 181.07389 [NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O MetaCyc:D-TYROSINE (2R)-2-ammonio-3-(4-hydroxyphenyl)propanoate chebi_ontology D-tyrosine CHEBI:58570 D-tyrosine zwitterion The conjugate base of a flavonol compound. -1 C15O3R9 228.159 227.98474 C12=C(OC(C3=C(C(=C(C(=C3*)*)*)*)*)=C(C1=O)[O-])C(=C(C(=C2*)*)*)* MetaCyc:Flavonols chebi_ontology a flavonol oxoanion flavonol oxoanions flavonolate CHEBI:58588 flavonol oxoanion Dizwitterionic form of Ile(5)-angiotensin II (1-7) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. 0 C41H62N12O11 InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 PVHLMTREZMEJCG-GDTLVBQBSA-N 899.00480 898.46610 CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O PMCID:PMC7122233 chebi_ontology angiotensin-(1-7) CHEBI:58922 Ile(5)-angiotensin II (1-7) dizwitterion Any fatty acid anion obtained by removal of a proton from the carboxy group of a short-chain fatty acid (chain length of less than C6). -1 CO2R 44.010 43.98983 [O-]C([*])=O chebi_ontology a short-chain fatty acid short-chain fatty acid anions CHEBI:58951 short-chain fatty acid anion Any fatty acid anion in which there is no C-C unsaturation. chebi_ontology saturated fatty acid anions CHEBI:58953 saturated fatty acid anion Any saturated fatty acid anion lacking a carbon side-chain. chebi_ontology straight-chain saturated fatty acid anions CHEBI:58954 straight-chain saturated fatty acid anion Any fatty acid anion with a carbon side-chain or isopropyl termination. chebi_ontology branched-chain fatty acid anions CHEBI:58955 branched-chain fatty acid anion Any saturated fatty acid anion with a carbon side-chain or isopropyl termination. chebi_ontology branched-chain saturated fatty acid anions CHEBI:58956 branched-chain saturated fatty acid anion Any EC 3.4.* (hydrolases acting on peptide bond) inhibitor that interferes with the activity of a metalloendopeptidase (EC 3.4.24.*). CHEBI:76786 chebi_ontology EC 3.4.24.* (metalloendopeptidase) inhibitors EC 3.4.24.* inhibitor EC 3.4.24.* inhibitors inhibitor of metalloendopeptidases inhibitor of metalloendopeptidases (EC 3.4.24.*) inhibitors of metalloendopeptidases inhibitors of metalloendopeptidases (EC 3.4.24.*) metalloendopeptidase (EC 3.4.24.*) inhibitor metalloendopeptidase (EC 3.4.24.*) inhibitors metalloendopeptidase inhibitors CHEBI:59107 EC 3.4.24.* (metalloendopeptidase) inhibitor A phenothiazine derivative in which 10H-phenothiazinecarries a 3-(4-methylpiperazin-1-yl)propyl substituent at the N-10 position. 0 C20H25N3S InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3 WEYVCQFUGFRXOM-UHFFFAOYSA-N 339.49800 339.17692 CN1CCN(CCCN2c3ccccc3Sc3ccccc23)CC1 Beilstein:39009 CAS:84-97-9 Drug_Central:2100 Gmelin:298041 KEGG:C16903 PMID:1650428 PMID:19904008 PMID:23479940 PMID:24425538 Patent:GB780193 Reaxys:39009 Wikipedia:Perazine 10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine chebi_ontology 10-(3-(4-Methyl-1-piperazinyl)propyl)-10H-phenothiazine N-(3-(4-Methyl-1-piperazinyl)propyl)phenothiazine N-Methyl-piperazinyl-N'-propyl-phenothiazin N-Methyl-piperazinylpropyl-phenothiazine Pernazine CHEBI:59118 perazine Conjugate base of 5-chlorosalicylic acid. -1 C7H4ClO3 InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)/p-1 NKBASRXWGAGQDP-UHFFFAOYSA-M 171.55800 170.98545 Oc1ccc(Cl)cc1C([O-])=O Beilstein:3608526 Gmelin:482088 PMID:14617643 PMID:533271 Reaxys:3608526 chebi_ontology CHEBI:59131 5-chlorosalicylate Any fatty acid whose skeletal carbon atoms form an unbranched open chain. chebi_ontology straight-chain fatty acids CHEBI:59202 straight-chain fatty acid A fatty acid anion formed by deprotonation of the carboxylic acid functional group of a straight-chain fatty acid. chebi_ontology straight-chain FA anion straight-chain FA anions straight-chain fatty acid anions CHEBI:59203 straight-chain fatty acid anion Any EC 3.4.* (hydrolases acting on peptide bond) inhibitor that inhibits the activity of a serine endopeptidase (EC 3.4.21.*). chebi_ontology EC 3.4.21.* (serine endopeptidase) inhibitors EC 3.4.21.* inhibitor EC 3.4.21.* inhibitors inhibitor of serine endopeptidase (EC 3.4.21.*) inhibitor of serine endopeptidase (EC 3.4.21.*)s serine endopeptidase inhibitor serine endopeptidase inhibitors CHEBI:5924 EC 3.4.21.* (serine endopeptidase) inhibitor CAS:76543-88-9 KEGG:C07900 KEGG:D00745 Interferon alfa-2a chebi_ontology Interferon alpha-2A CHEBI:5937 Interferon alfa-2a PMID: 27344959; PMID: 15200845 https://www.drugbank.ca/drugs/DB00068 CAS:145155-23-3 KEGG:C07901 KEGG:D00746 Interferon beta-1b chebi_ontology CHEBI:5938 Interferon beta-1b Any substance that inhibits the synthesis of DNA. chebi_ontology DNA synthesis inhibitors CHEBI:59517 DNA synthesis inhibitor Any fatty acid with a chain length of between C6 and C12. 0 CHO2R 45.01740 44.99765 OC([*])=O chebi_ontology MCFA MCFAs medium-chain fatty acids CHEBI:59554 medium-chain fatty acid A fatty acid anion resulting from the deprotonation of the carboxylic acid moiety of a medium-chain fatty acid. -1 CO2R 44.010 43.98983 [O-]C([*])=O chebi_ontology MCFA anion MCFA anions a medium chain fatty acid medium-chain FA anion medium-chain FA anions medium-chain fatty acid anions CHEBI:59558 medium-chain fatty acid anion An organic anion that is the conjugate base of diamino acid. chebi_ontology diamino acid anions CHEBI:59561 diamino acid anion A drug, usually applied topically, that relieves pruritus (itching). chebi_ontology anti-itching drug anti-itching drugs antipruritic agent antipruritic agents antipruritic drugs CHEBI:59683 antipruritic drug Compounds containing one or more phosphoric acid units. chebi_ontology CHEBI:59698 phosphoric acids A reagent that forms a bond to its reaction partner (the electrophile) by donating both bonding electrons. chebi_ontology nucleophile nucleophiles nucleophilic reagents CHEBI:59740 nucleophilic reagent An organooxygen compound having the structure RR'C(OR'')(OR''') (R'', R''' =/= H). Mixed acetals have R'' and R''' groups which differ. chebi_ontology acetals CHEBI:59769 acetal An acetal in the molecule of which the acetal carbon and one or both oxygen atoms thereon are members of a ring. chebi_ontology cyclic acetals CHEBI:59770 cyclic acetal A hemiacetal having the structure RR(1)C(OH)OR(2) (R, R(1), R(2) =/= H), derived from a ketone by formal addition of an alcohol to the carbonyl group. 0 CHO2R3 45.017 44.99765 C(*)(O)(O*)* chebi_ontology hemiketals CHEBI:59772 hemiketal An acetal of formula R2C(OR)2 (R =/= H) derived from a ketone by replacement of the oxo group by two hydrocarbyloxy groups. The class name 'ketals', once abandoned by IUPAC, has been reinstated as a subclass of acetals. chebi_ontology ketals CHEBI:59777 ketal A ketal in the molecule of which the ketal carbon and one or both oxygen atoms thereon are members of a ring. chebi_ontology cyclic ketals CHEBI:59779 cyclic ketal A hemiacetal having the structure R2C(OH)OR (R =/= H), derived from a ketone by formal addition of an alcohol to the carbonyl group. The term 'cyclic hemiketals', once abandoned by IUPAC, has been reinstated as a subclass of hemiacetals. chebi_ontology cyclic hemiketals CHEBI:59780 cyclic hemiketal Conjugate base of an L-alpha-amino acid arising from deprotonation of the C-1 carboxy group. -1 C2H3NO2R 73.051 73.01638 [C@H](C(=O)[O-])(N)* chebi_ontology L-alpha-amino carboxylate CHEBI:59814 L-alpha-amino acid anion A synthetic progestogen. Wikipedia:Progestin chebi_ontology progestins CHEBI:59826 progestin Zwitterionic form of an L-alpha-amino acid having an anionic carboxy group and a protonated amino group. 0 C2H4NO2R 74.059 74.02420 [NH3+][C@@H]([*])C([O-])=O chebi_ontology L-alpha-amino acid zwitterions an L-alpha-amino acid CHEBI:59869 L-alpha-amino acid zwitterion Zwitterionic form of a D-alpha-amino acid having an anionic carboxy group and a protonated amino group. 0 C2H4NO2R 74.059 74.02420 [NH3+][C@H]([*])C([O-])=O chebi_ontology D-alpha-amino acid zwitterions a D-alpha-amino acid CHEBI:59871 D-alpha-amino acid zwitterion A carboxylic acid anion that is the conjugate base of an N-acyl-L-alpha-amino acid arising from deprotonation of the C-1 carboxy group. -1 C3H2NO3R2 100.05290 100.00347 [O-]C(=O)[C@H]([*])NC([*])=O chebi_ontology N-acyl-L-alpha-amino acid(1-) an N-acyl-L-amino acid CHEBI:59874 N-acyl-L-alpha-amino acid anion The conjugate base of an N-acyl-D-alpha-amino acid arising from deprotonation of the C-1 carboxy group. -1 C3H2NO3R2 100.05290 100.00347 [O-]C(=O)[C@@H]([*])NC([*])=O chebi_ontology N-acyl-D-alpha-amino acid(1-) an N-acyl-D-amino acid CHEBI:59876 N-acyl-D-alpha-amino acid anion A DNA polymerase inhibitor that interferes with the activity of reverse transcriptase, EC 2.7.7.49, a viral DNA polymerase enzyme that retroviruses need in order to reproduce. Wikipedia:Reverse-transcriptase_inhibitor chebi_ontology DNA nucleotidyltransferase (RNA-directed) inhibitor DNA nucleotidyltransferase (RNA-directed) inhibitors EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitors EC 2.7.7.49 inhibitor EC 2.7.7.49 inhibitors RNA revertase inhibitor RNA revertase inhibitors RNA-dependent DNA polymerase inhibitor RNA-dependent DNA polymerase inhibitors RNA-dependent deoxyribonucleate nucleotidyltransferase inhibitor RNA-dependent deoxyribonucleate nucleotidyltransferase inhibitors RNA-directed DNA polymerase (EC 2.7.7.49) inhibitor RNA-directed DNA polymerase (EC 2.7.7.49) inhibitors RNA-directed DNA polymerase inhibitor RNA-directed DNA polymerase inhibitors RNA-instructed DNA polymerase inhibitor RNA-instructed DNA polymerase inhibitors RT inhibitor RT inhibitors deoxynucleoside-triphosphate:DNA deoxynucleotidyltransferase (RNA-directed) inhibitor deoxynucleoside-triphosphate:DNA deoxynucleotidyltransferase (RNA-directed) inhibitors reverse transcriptase inhibitor reverse transcriptase inhibitors revertase inhibitor revertase inhibitors telomerase inhibitor telomerase inhibitors CHEBI:59897 EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor A chemical substance is a portion of matter of constant composition, composed of molecular entities of the same type or of different types. chebi_ontology Chemische Substanz CHEBI:59999 chemical substance A mixture is a chemical substance composed of multiple molecules, at least two of which are of a different kind. chebi_ontology Mischung CHEBI:60004 mixture Any anion arising from deprotonation of at least one OH group in a flavonoid compound. chebi_ontology flavonoid oxoanions CHEBI:60038 flavonoid oxoanion The zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH. 0 C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-N 115.13050 115.06333 [O-]C(=O)[C@@H]1CCC[NH2+]1 CHEBI:58054 MetaCyc:PRO (2S)-pyrrolidinium-2-carboxylate chebi_ontology L-proline CHEBI:60039 L-proline zwitterion Conjugate base of a 7-hydroxyflavonol compound arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. -1 C15H2O4R7 246.175 245.99531 C1(=C(C(=C(C2=C1OC(=C(C2=O)[O-])C3=CC(=C(C(=C3*)*)*)*)*)*)O)* chebi_ontology CHEBI:60090 7-hydroxyflavon-3-olate An atom or small molecule with a positive charge that does not contain carbon in covalent linkage, with a valency of one. chebi_ontology a monovalent cation CHEBI:60242 monovalent inorganic cation R = C or H. The iminium ion resulting from the protonation of one of the imine nitrogens of guanidine or its derivatives. +1 CHN3R5 55.039 55.01705 C(=[N+]([H])*)(N(*)*)N(*)* chebi_ontology diaminomethaniminium ion diaminomethaniminium ions guanidinium ions CHEBI:60251 guanidinium ion A hydrolase inhibitor that interferes with the action of any hydrolase acting on peptide bonds (peptidase), EC 3.4.*.*). CHEBI:76763 chebi_ontology EC 3.4.* (hydrolase acting on peptide bond) inhibitor EC 3.4.* (hydrolase acting on peptide bonds) inhibitors EC 3.4.* (hydrolases acting on peptide bond) inhibitors EC 3.4.* (peptidase) inhibitor EC 3.4.* (peptidase) inhibitors EC 3.4.* inhibitor EC 3.4.* inhibitors inhibitor of hydrolases acting on peptide bond (EC 3.4.*) inhibitors of hydrolases acting on peptide bond (EC 3.4.*) peptidase inhibitors protease inhibitor protease inhibitors CHEBI:60258 EC 3.4.* (hydrolases acting on peptide bond) inhibitor An anion formed by deprotonation of at least one peptide carboxy group. chebi_ontology peptide anions CHEBI:60334 peptide anion Zwitterionic form of any peptide where, in general, the amino terminus is positively charged and the carboxy terminus is negatively charged. 0 C2H4NO2R(C2H2NOR)n chebi_ontology a peptide peptide zwitterions CHEBI:60466 peptide zwitterion Any agent that acts on an opioid receptor or affects the life cycle of an opioid transmitter. chebi_ontology opioid agents CHEBI:60598 opioid agent Any agent that acts on a mu-opioid receptor. chebi_ontology mu-opioid agents CHEBI:60599 mu-opioid agent Any agent that acts on a delta-opioid receptor. chebi_ontology delta-opioid agents CHEBI:60601 delta-opioid agent An agent that selectively binds to and activates an opioid receptor. chebi_ontology opiate agonist opiate agonists opioid agonist opioid agonists opioid receptor agonists CHEBI:60606 opioid receptor agonist Any substance that inhibits the action of N-methyl-D-aspartate (NMDA) receptors. They tend to induce a state known as dissociative anesthesia, marked by catalepsy, amnesia, and analgesia, while side effects can include hallucinations, nightmares, and confusion. Due to their psychotomimetic effects, many NMDA receptor antagonists are used as recreational drugs. CHEBI:60797 chebi_ontology N-methyl-D-aspartate receptor antagonist N-methyl-D-aspartate receptor antagonists NMDA receptor antagonists NMDAR antagonist NMDAR antagonists CHEBI:60643 NMDA receptor antagonist Any organic aromatic compound containing two phenyl (or substituted phenyl) groups attached to a single carbon or heteroatom and which has significant antifungal properties. chebi_ontology bridged diphenyl antifungal agents CHEBI:60644 bridged diphenyl antifungal agent A branched-chain saturated fatty acid anion that is the conjugate base of valproic acid. -1 C8H15O2 InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 NIJJYAXOARWZEE-UHFFFAOYSA-M 143.20350 143.10775 CCCC(CCC)C([O-])=O CHEBI:68615 LINCS:LSM-6363 PMID:16012283 PMID:20633966 PMID:21161183 PMID:21167688 PMID:21243535 PMID:21454832 PMID:21459656 PMID:21472635 PMID:21593515 PMID:21629819 PMID:21767635 PMID:8681902 2-propylpentanoate chebi_ontology 2-propylvalerate dipropylacetate CHEBI:60654 valproate 6069 A mixture consisting of >= 80% 22,23-dihydroavermectin B1a and <= 20% 22,23-dihydroavermectin B1b. It is a semi-synthetic derivative of abamectin. A broad-spectrum antiparasite medication, particularly against worms (except tapeworms) but also effective againstmost mites and some lice A mixture consisting of >= 90% 22,23-dihydroavermectin B1a (R = Me) and <= 10% 22,23-dihydroavermectin B1b (R = H). A semi-synthetic derivative of abamectin, it is used as a broad-spectrum antiparasite medication, particularly against worms (except tapeworms), although it is also effective against most mites and some lice. Doi: 10.1016/S0140-6736(20)31042-4 https://www.drugbank.ca/drugs/DB00602 0 C47H71O14R C48H74O14.C47H72O14 860.060 859.48438 [H][C@@]12C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)[C@@H](C)C[*])O2)[C@]34O CAS:70288-86-7 ChemIDplus:70288-86-7 Chemspider:7988461 CiteXplore:15078277 CiteXplore:18718154 CiteXplore:21824728 CiteXplore:21831526 CiteXplore:22039801 CiteXplore:22047763 DrugBank:DB00602 KEGG COMPOUND:70288-86-7 KEGG COMPOUND:C07970 KEGG DRUG:D00804 KEGG:D00804 PMID:15078277 PMID:18718154 PMID:21824728 PMID:21831526 PMID:22039784 PMID:22039801 PMID:22047763 Patent:US4199569 Pesticides:ivermectin VSDB:1455 Wikipedia:Ivermectin chebi_ontology Ivermax Ivomec Mectizan Noromectin Privermectin Sklice Stromectol Vetrimec Zimecterin ivermectin ivermectine ivermectino ivermectinum CHEBI:6078 Ivermectin ivermectin An analogue of a nucleoside, being an N-glycosyl compound in which the nitrogen-containing moiety is a modified nucleotide base. They are commonly used as antiviral products to prevent viral replication in infected cells. chebi_ontology nucleoside analogues CHEBI:60783 nucleoside analogue Any substance which inhibits the action of receptors for excitatory amino acids. chebi_ontology EAA receptor antagonist EAA receptor antagonists excitatory amino acid antagonists excitatory amino acid receptor antagonist excitatory amino acid receptor antagonists CHEBI:60798 excitatory amino acid antagonist Any pharmacological or immunological agent that modifies the effect of other agents such as drugs or vaccines while having few if any direct effects when given by itself. chebi_ontology adjuvants CHEBI:60809 adjuvant Any substance that interacts with tubulin to inhibit or promote polymerisation of microtubules. chebi_ontology tubulin modulators CHEBI:60832 tubulin modulator Any pyridoindole containing a beta-carboline skeleton and their hydrogenated derivatives PMID:1967844 chebi_ontology 9H-pyrido[3,4-b]indoles CHEBI:60834 beta-carbolines Any alpha-amino acid anion in which the parent amino acid has D-configuration. -1 C2H3NO2R 73.051 73.01638 [C@@H](C(=O)[O-])(N)* chebi_ontology D-alpha-amino acid anions D-alpha-amino carboxylate CHEBI:60895 D-alpha-amino acid anion A racemate is an equimolar mixture of a pair of enantiomers. chebi_ontology melange racemique racemates racemic mixture CHEBI:60911 racemate An EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor that interferes with the function of histone deacetylase (EC 3.5.1.98). Wikipedia:Histone_deacetylase_inhibitor chebi_ontology EC 3.5.1.98 (histone deacetylase) inhibitors EC 3.5.1.98 inhibitor EC 3.5.1.98 inhibitors HDAC inhibitor HDAC inhibitors HDACi HDACis HDI HDIs histone amidohydrolase inhibitor histone amidohydrolase inhibitors histone deacetylase (EC 3.5.1.98) inhibitor histone deacetylase (EC 3.5.1.98) inhibitors histone deacetylase inhibitor histone deacetylase inhibitors CHEBI:61115 EC 3.5.1.98 (histone deacetylase) inhibitor Any compound that has a nucleobase as a part. chebi_ontology nucleobase-containing compound nucleobase-containing compounds nucleobase-containing molecular entities CHEBI:61120 nucleobase-containing molecular entity An ammonium ion that results from the protonation of the dimethyl-substituted nitrogen of promethazine. +1 C17H21N2S InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1 PWWVAXIEGOYWEE-UHFFFAOYSA-O 285.42700 285.14200 CC(CN1c2ccccc2Sc2ccccc12)[NH+](C)C Reaxys:4263748 N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-aminium chebi_ontology promethazine cation promethazinium CHEBI:61214 promethazine(1+) The carbohydrate acid derivative anion that is the conjugate base of baicalin. -1 C21H17O11 InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-1/t16-,17-,18+,19-,21+/m0/s1 IKIIZLYTISPENI-ZFORQUDYSA-M 445.35310 445.07763 O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1 MetaCyc:CPD-12725 PMID:10724177 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronate chebi_ontology 5,6,7-trihydroxyflavone 7-O-beta-D-glucuronate 5,6,7-trihydroxyflavone-7-O-beta-D-glucuronate baicalein 7-O-beta-D-glucuronate baicalin CHEBI:61283 baicalin(1-) A steroid that has a structure based on a 21-carbon (pregnane) skeleton. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure. 0 C21H36 InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3 JWMFYGXQPXQEEM-UHFFFAOYSA-N 288.511 288.28170 C1CCCC2C1(C3C(CC2)C4C(CC3)(C(CC4)CC)C)C chebi_ontology a C21-steroid CHEBI:61313 C21-steroid A dicarboxylate that contains four carbon atoms. chebi_ontology CHEBI:61336 C4-dicarboxylate Any hydroxy carboxylic acid which contains a hydroxy group located beta- to the carboxylic acid group. chebi_ontology 3-hydroxy carboxylic acids 3-hydroxycarboxylic acid 3-hydroxycarboxylic acids beta-hydroxy carboxylic acid beta-hydroxy carboxylic acids beta-hydroxycarboxylic acid beta-hydroxycarboxylic acids CHEBI:61355 3-hydroxy carboxylic acid Any member of a class of naturally occurring alkaloids based on a 1-methyl-9H-beta-carboline skeleton. chebi_ontology harmala alkaloids CHEBI:61379 harmala alkaloid Any saponin derived from a hydroxysteroid. PMID:18486659 PMID:20346608 PMID:20846658 chebi_ontology glycosteroid glycosteroids glycosyl steroid glycosyl steroids steroid glycoside steroid glycosides steroid saponins steroidal glycoside steroidal glycosides sterol glycoside sterol glycosides steryl glycoside steryl glycosides CHEBI:61655 steroid saponin An organic heterotricyclic compound with a skeleton derived from a pyridine ring fused to an isoquinoline. chebi_ontology pyridoisoquinolines CHEBI:61692 pyridoisoquinoline Any organic molecular entity derived from a fatty acid. chebi_ontology FA derivative FA derivatives fatty acid derivatives CHEBI:61697 fatty acid derivative A terpenoid in which one or more hydroxy functions are glycosylated. chebi_ontology terpene glycosides CHEBI:61777 terpene glycoside A terpene glycoside in which the terpene moiety is a triterpenoid. Wikipedia:Triterpenoid_saponin chebi_ontology triterpene glycoside triterpene glycosides triterpenoid saponins CHEBI:61778 triterpenoid saponin Any substance that interacts with tubulin to inhibit polymerisation of microtubules. PMID:17099073 chebi_ontology microtubule destabilising agent microtubule destabilising agents microtubule destabilising role microtubule destabilizing role microtubule-destabilising agents microtubule-destabilizing agent microtubule-destabilizing agents CHEBI:61951 microtubule-destabilising agent Zwitterionic form of a polar amino acid having an anionic carboxy group and a protonated amino group. 0 C2H4NO2R 74.059 74.02420 C(C([O-])=O)(*)[NH3+] MetaCyc:Polar-amino-acids chebi_ontology a polar amino acid CHEBI:62031 polar amino acid zwitterion An alkanesulfonate in which the carbon at position 1 is attached to at least two hydrogens. -1 CH2O3SR 94.09000 93.97246 [H]C([H])([*])S([O-])(=O)=O KEGG:C15521 MetaCyc:Alkanesulfonates chebi_ontology 1,1-di-unsubstituted alkanesulfonate 1,1-di-unsubstituted alkanesulfonates 1,1-diunsubstituted alkanesulfonates CHEBI:62081 1,1-diunsubstituted alkanesulfonate An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that interferes with the action of receptor protein-tyrosine kinase (EC 2.7.10.1). Wikipedia:Anaplastic_lymphoma_kinase chebi_ontology AATK inhibitor AATYK inhibitor AATYK2 inhibitor AATYK3 inhibitor ACH inhibitor ALK inhibitor ALK inhibitors ARK inhibitor ATP:[protein]-L-tyrosine O-phosphotransferase (receptor-type) inhibitor ATP:[protein]-L-tyrosine O-phosphotransferase (receptor-type) inhibitors AXL inhibitor BRT inhibitor Bek inhibitor Bfgfr inhibitor Bsk inhibitor C-FMS inhibitor CAK inhibitor CCK4 inhibitor CD115 inhibitor CD135 inhibitor CDw135 inhibitor CFD1 inhibitor CKIT inhibitor CSF1R inhibitor Cek1 inhibitor Cek10 inhibitor Cek11 inhibitor Cek2 inhibitor Cek3 inhibitor Cek5 inhibitor Cek6 inhibitor Cek7 inhibitor DAlk inhibitor DDR1 inhibitor DDR2 inhibitor DKFZp434C1418 inhibitor DRT inhibitor DTK inhibitor Dek inhibitor Drosophila Eph kinase inhibitor EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitors EC 2.7.10.1 inhibitor EC 2.7.10.1 inhibitors ECK inhibitor EDDR1 inhibitor EGFR inhibitor EPH inhibitor EPHA1 inhibitor EPHA2 inhibitor EPHA6 inhibitor EPHA7 inhibitor EPHA8 inhibitor EPHB1 inhibitor EPHB2 inhibitor EPHB3 inhibitor EPHB4 inhibitor EPHT inhibitor EPHT2 inhibitor EPHT3 inhibitor EPHX inhibitor ERBB inhibitor ERBB1 inhibitor ERBB2 inhibitor ERBB3 inhibitor ERBB4 inhibitor ERK inhibitor Ebk inhibitor Eek inhibitor Ehk2 inhibitor Ehk3 inhibitor Elk inhibitor EphB5 inhibitor Eyk inhibitor FGFR1 inhibitor FGFR2 inhibitor FGFR3 inhibitor FGFR4 inhibitor FLG inhibitor FLK1 inhibitor FLK2 inhibitor FLT1 inhibitor FLT2 inhibitor FLT3 inhibitor FLT4 inhibitor FMS inhibitor Fv2 inhibitor HBGFR inhibitor HEK11 inhibitor HEK2 inhibitor HEK3 inhibitor HEK5 inhibitor HEK6 inhibitor HEP inhibitor HER2 inhibitor HER3 inhibitor HER4 inhibitor HGFR inhibitor HSCR1 inhibitor HTK inhibitor IGF1R inhibitor INSR inhibitor INSRR inhibitor IR inhibitor IRR inhibitor JTK12 inhibitor JTK13 inhibitor JTK14 inhibitor JWS inhibitor K-SAM inhibitor KDR inhibitor KGFR inhibitor KIA0641 inhibitor KIAA1079 inhibitor KIAA1459 inhibitor KIT inhibitor KLG inhibitor Kil inhibitor Kin15 inhibitor Kin16 inhibitor LTK inhibitor MCF3 inhibitor MEN2A/B inhibitor MER inhibitor MERTK inhibitor MEhk1 inhibitor MST1R inhibitor MTC1 inhibitor MUSK inhibitor Mdk1 inhibitor Mdk2 inhibitor Mdk5 inhibitor Mep inhibitor Mlk1 inhibitor Mlk2 inhibitor Mrk inhibitor Myk1 inhibitor N-SAM inhibitor NEP inhibitor NET inhibitor NGL inhibitor NOK inhibitor NTRK1 inhibitor NTRK2 inhibitor NTRK3 inhibitor NTRK4 inhibitor NTRKR1 inhibitor NTRKR2 inhibitor NTRKR3 inhibitor NYK inhibitor Neu inhibitor Nsk2 inhibitor Nuk inhibitor PCL inhibitor PDGFR inhibitor PDGFRA inhibitor PDGFRB inhibitor PHB6 inhibitor PTK inhibitor PTK3 inhibitor PTK7 inhibitor RET inhibitor RON inhibitor ROR1 inhibitor ROR2 inhibitor ROS1 inhibitor RSE inhibitor RTK inhibitor RYK inhibitor SEA inhibitor SKY inhibitor STK inhibitor STK1 inhibitor Sek2 inhibitor Sek3 inhibitor Sek4 inhibitor Sfr inhibitor TEK inhibitor TIE inhibitor TIE1 inhibitor TIE2 inhibitor TIF inhibitor TKT inhibitor TRK inhibitor TRKA inhibitor TRKB inhibitor TRKC inhibitor TRKE inhibitor TYK1 inhibitor TYRO10 inhibitor TYRO3 inhibitor TYRO7 inhibitor Tyro11 inhibitor Tyro5 inhibitor Tyro6 inhibitor UFO inhibitor VEGFR1 inhibitor VEGFR2 inhibitor VEGFR3 inhibitor Vik inhibitor YK1 inhibitor Yrk inhibitor anaplastic lymphoma kinase inhibitor anaplastic lymphoma kinase inhibitors ephrin-B3 receptor tyrosine kinase inhibitor insulin receptor protein-tyrosine kinase inhibitor neurite outgrowth regulating kinase inhibitor nork inhibitor novel oncogene with kinase-domain inhibitor receptor protein tyrosine kinase inhibitor receptor protein-tyrosine kinase (EC 2.7.10.1) inhibitor receptor protein-tyrosine kinase (EC 2.7.10.1) inhibitors receptor protein-tyrosine kinase inhibitor receptor protein-tyrosine kinase inhibitors CHEBI:62434 EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor A molecular messenger in which the molecule is specifically involved in transmitting information between cells. Such molecules are released from the cell sending the signal, cross over the gap between cells by diffusion, and interact with specific receptors in another cell, triggering a response in that cell by activating a series of enzyme controlled reactions which lead to changes inside the cell. chebi_ontology signal molecule signal molecules signaling molecule signaling molecules signalling molecules CHEBI:62488 signalling molecule Any branched-chain fatty acid containing methyl branches only. PMID:17030019 PMID:19747846 PMID:19933331 chebi_ontology methyl-branched fatty acids CHEBI:62499 methyl-branched fatty acid An ester where the ester linkage is bonded directly to an aromatic system. chebi_ontology aromatic esters CHEBI:62732 aromatic ester An amide in which the amide linkage is bonded directly to an aromatic system. chebi_ontology aromatic amides CHEBI:62733 aromatic amide Any additive that enhances the efficiency of fuel. chebi_ontology fuel additives fuel enhancer CHEBI:62803 fuel additive Any compound that is able to prevent damage to the liver. chebi_ontology antihepatotoxic agent hepatoprotective agents hepatoprotector CHEBI:62868 hepatoprotective agent An EC 1.2.3.* (oxidoreductase acting on donor aldehyde/oxo group with oxygen as acceptor) inhibitor which interferes with the action of aldehyde oxidase (EC 1.2.3.1). Wikipedia:Aldehyde_oxidase chebi_ontology EC 1.2.3.1 (aldehyde oxidase) inhibitors EC 1.2.3.1 inhibitor EC 1.2.3.1 inhibitors aldehyde oxidase (EC 1.2.3.1) inhibitor aldehyde oxidase (EC 1.2.3.1) inhibitors aldehyde oxidase inhibitor aldehyde oxidase inhibitors aldehyde:oxygen oxidoreductase inhibitor aldehyde:oxygen oxidoreductase inhibitors quinoline oxidase inhibitor quinoline oxidase inhibitors retinal oxidase inhibitor retinal oxidase inhibitors retinoic acid synthase inhibitor retinoic acid synthase inhibitors CHEBI:62872 EC 1.2.3.1 (aldehyde oxidase) inhibitor A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of mycophenolic acid. -1 C17H19O6 InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/p-1/b9-4+ HPNSFSBZBAHARI-RUDMXATFSA-M 319.32920 319.11871 COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC([O-])=O (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate mycophenolate chebi_ontology CHEBI:62932 mycophenolate The chemical role played by a substance that stabilizes an emulsion by increasing its kinetic stability. chebi_ontology emulgent emulgents emulsifiers CHEBI:63046 emulsifier An organic cation that is the conjugate acid of fingolimod. +1 C19H34NO2 InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3/p+1 KKGQTZUTZRNORY-UHFFFAOYSA-O 308.47880 308.25841 CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1 1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-aminium chebi_ontology fingolimod cation CHEBI:63113 fingolimod(1+) An agonist that binds to and activates sphingosine 1-phosphate receptors. CHEBI:63172 chebi_ontology EDG receptor agonist S1P receptor agonist S1P receptor agonists SIP agonist SIP agonists sphingosine 1-phosphate receptor agonist sphingosine 1-phosphate receptor agonists sphingosine-1-phosphate receptor agonists CHEBI:63114 sphingosine-1-phosphate receptor agonist An aminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position. It is a sphingosine 1-phosphate receptor modulator used for the treatment of relapsing-remitting multiple sclerosis. A prodrug, fingolimod is phosphorylated by sphingosine kinase to active metabolite fingolimod-phosphate, a structural analogue of sphingosine 1-phosphate. 0 C19H33NO2 InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 KKGQTZUTZRNORY-UHFFFAOYSA-N 307.47080 307.25113 CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 CAS:162359-55-9 DrugBank:DB08868 Drug_Central:4167 KEGG:D10001 PMID:11888913 PMID:16571654 PMID:17203219 PMID:19940275 PMID:21045200 PMID:21045201 PMID:21280229 PMID:21394595 PMID:21425262 PMID:21456524 PMID:21459808 PMID:21652609 PMID:21669553 PMID:21789537 PMID:21790210 PMID:21838759 PMID:21845450 PMID:21906625 PMID:21955849 PMID:23073075 PMID:23167788 PMID:23183172 PMID:23211038 PMID:23223539 PMID:23261767 PMID:23471662 PMID:23508350 PMID:23518370 PMID:23531349 PMID:23541049 Reaxys:7811195 Wikipedia:Fingolimod 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol chebi_ontology FTY-720 FTY720 fingolimod fingolimodum CHEBI:63115 fingolimod A carbohydrate derivative arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to an oxygen, carbon, nitrogen or sulfur atom of a separate entity. chebi_ontology glycosyl compounds CHEBI:63161 glycosyl compound Any organooxygen compound derived from a carbohydrate by replacement of one or more hydroxy group(s) by an amino group, a thiol group or similar heteroatomic groups. The term also includes derivatives of these compounds. chebi_ontology carbohydrate derivatives derivatised carbohydrate derivatised carbohydrates derivatized carbohydrate derivatized carbohydrates CHEBI:63299 carbohydrate derivative An EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor that interferes with the action of alkaline phosphatase (EC 3.1.3.1). Wikipedia:Alkaline_phosphatase chebi_ontology EC 3.1.3.1 (alkaline phosphatase) inhibitors EC 3.1.3.1 inhibitor EC 3.1.3.1 inhibitors alkaline phenyl phosphatase inhibitor alkaline phenyl phosphatase inhibitors alkaline phosphatase (EC 3.1.3.1) inhibitor alkaline phosphatase (EC 3.1.3.1) inhibitors alkaline phosphatase inhibitor alkaline phosphatase inhibitors alkaline phosphohydrolase inhibitor alkaline phosphohydrolase inhibitors alkaline phosphomonoesterase inhibitor alkaline phosphomonoesterase inhibitors glycerophosphatase inhibitor glycerophosphatase inhibitors orthophosphoric-monoester phosphohydrolase (alkaline optimum) inhibitor orthophosphoric-monoester phosphohydrolase (alkaline optimum) inhibitors phosphate-monoester phosphohydrolase (alkaline optimum) inhibitor phosphate-monoester phosphohydrolase (alkaline optimum) inhibitors phosphomonoesterase inhibitor phosphomonoesterase inhibitors CHEBI:63332 EC 3.1.3.1 (alkaline phosphatase) inhibitor A carbohydrate derivative that is formally obtained from a disaccharide. chebi_ontology disaccharide derivatives CHEBI:63353 disaccharide derivative A carbohydrate derivative that is formally obtained from a monosaccharide. chebi_ontology monosaccharide derivatives CHEBI:63367 monosaccharide derivative A carbohydrate derivative that is formally obtained from a carbohydrate acid. chebi_ontology carbohydrate acid derivatives CHEBI:63436 carbohydrate acid derivative An organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine. Reference: PMID: 18183025 0 C35H30N4O4 InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1 BMGQWWVMWDBQGC-IIFHNQTCSA-N 570.63710 570.22671 CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 CAS:120685-11-2 KEGG:D05029 LINCS:LSM-2287 PMID:20980353 Reaxys:7345336 Wikipedia:Midostaurin N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-N-methylbenzamide chebi_ontology 4'-N-benzoylstaurosporine CGP 41251 CGP-41251 PKC 412 PKC412 benzoylstaurosporine midostaurin CHEBI:63452 midostaurin A sulfur-containing amino acid whose alpha-carboxylic acid group is ionized (not protonated). chebi_ontology sulfur-containing amino-acid anions CHEBI:63470 sulfur-containing amino-acid anion A branched-chain amino acid whose alpha-carboxylic acid group is ionized (not protonated). chebi_ontology branched-chain amino-acid anions CHEBI:63471 branched-chain amino-acid anion An aromatic amino acid whose alpha-carboxylic acid group is ionized (non-protonated). chebi_ontology aromatic amino-acid anions CHEBI:63473 aromatic amino-acid anion An EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor that interferes with the action of Na(+)/K(+)-transporting ATPase (EC 3.6.3.9). Wikipedia:Sodium-potassium_ATPase chebi_ontology EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitors EC 3.6.3.9 inhibitor EC 3.6.3.9 inhibitors Na(+)/K(+)-ATPase inhibitor Na(+)/K(+)-ATPase inhibitors Na(+)/K(+)-pump inhibitor Na(+)/K(+)-pump inhibitors Na(+)/K(+)-transporting ATPase (EC 3.6.3.9) inhibitor Na(+)/K(+)-transporting ATPase (EC 3.6.3.9) inhibitors Na(+)/K(+)-transporting ATPase inhibitor Na(+)/K(+)-transporting ATPase inhibitors sodium pump inhibitor sodium pump inhibitors sodium-potassium adenosine triphosphatase inhibitor sodium-potassium adenosine triphosphatase inhibitors sodium-potassium pump inhibitor sodium-potassium pump inhibitors CHEBI:63510 EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor A carboxylic acid anion resulting from the deprotonation of the carboxy group of a carbohydrate acid derivative. chebi_ontology carbohydrate acid anion derivative carbohydrate acid anion derivatives carbohydrate acid derivative anions CHEBI:63551 carbohydrate acid derivative anion 9344 A 1-ribosyltriazole that is the 1-ribofuranosyl derivative of 1,2,4-triazole-3-carboxamide. A synthetic guanosine analogue, it is an inhibitor of HCV polymerase and possesses a broad spectrum of activity against DNA and RNA viruses. A 1-ribosyltriazole that is the 1-ribofuranosyl derivative of 1,2,4-triazole-3-carboxamide. An inhibitor of HCV polymerase. PMID: 24013700; PMID: 27344959 PMID: 27344959; PMID: 26868298; PMID: 15200845; PMID: 16837072 Reference: PMID: 22555152 https://www.drugbank.ca/drugs/DB00811 0 C8H12N4O5 InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 IWUCXVSUMQZMFG-AFCXAGJDSA-N 244.20470 244.08077 NC(=O)c1ncn(n1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O CHEBI:8840 Beilstein:892462 CAS:36791-04-5 ChemIDplus:36791-04-5 ChemIDplus:892462 CiteXplore:21827730 CiteXplore:22052088 CiteXplore:22052220 CiteXplore:22156853 CiteXplore:22158703 CiteXplore:22212566 CiteXplore:22212568 CiteXplore:22212569 CiteXplore:22212572 CiteXplore:22212576 CiteXplore:22212579 CiteXplore:22220723 CiteXplore:22239498 CiteXplore:22239511 DrugBank:DB00811 Drug_Central:2373 KEGG DRUG:36791-04-5 KEGG DRUG:D00423 KEGG:D00423 LINCS:LSM-5701 PMID:21827730 PMID:22052088 PMID:22052220 PMID:22156853 PMID:22158703 PMID:22212566 PMID:22212568 PMID:22212569 PMID:22212572 PMID:22212576 PMID:22212579 PMID:22220723 PMID:22239498 PMID:22239511 PMID:29438107 Reaxys:892462 Wikipedia:Ribavirin 1-(beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide chebi_ontology 1-beta-D-Ribofuranosyl-1,2,4-triazole-3-carboxamide 1-beta-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboxamide C8H12N4O5 InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 InChIKey=IWUCXVSUMQZMFG-AFCXAGJDSA-N NC(=O)c1ncn(n1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O RBV ribavirin ribavirina ribavirine ribavirinum CHEBI:63580 Ribavirin ribavirin An N-glycosyl compound that consists of any triazole having a glycosyl residue attached at position 1. chebi_ontology 1-glycosyltriazoles CHEBI:63593 1-glycosyltriazole A 1-glycosyltriazole in which the glycosyl residue is specified as ribosyl. chebi_ontology 1-ribosyltriazoles CHEBI:63594 1-ribosyltriazole 6694 A racemate composed of (+)-(11R,2'S)- and (-)-(11S,2'R)-enantiomers of mefloquine. An antimalarial agent which acts as a blood schizonticide; its mechanism of action is unknown. PMID: 19258267; PMID: 24841273 https://www.drugbank.ca/drugs/DB00358 CHEBI:6718 CAS:53230-10-7 ChemIDplus:53230-10-7 CiteXplore:21118921 CiteXplore:21853223 CiteXplore:21861987 CiteXplore:22006004 CiteXplore:22217970 CiteXplore:22223333 CiteXplore:22232280 CiteXplore:22233563 CiteXplore:22236373 CiteXplore:22245668 CiteXplore:22246492 DrugBank:DB00358 KEGG COMPOUND:53230-10-7 KEGG COMPOUND:C07633 KEGG DRUG:D04895 KEGG:C07633 KEGG:D04895 PMID:21118921 PMID:21853223 PMID:21861987 PMID:22006004 PMID:22217970 PMID:22223333 PMID:22232280 PMID:22233563 PMID:22236373 PMID:22245668 PMID:22246492 Reaxys:5306591 Wikipedia:Mefloquine rac--(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2S)-piperidin-2-yl]methanol chebi_ontology Racemic mefloquine [(R*,S*)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol [DL-erythro-alpha-2-Piperidyl-2,8-bis(trifluoromethyl)]-4-quinolinemethanol mefloquina mefloquine mefloquinum CHEBI:63609 Mefloquine mefloquine An organofluorine compound that consists of quinoline bearing trifluoromethyl substituents at positions 2 and 8 as well as a (2-piperidinyl)hydroxymethyl substituent at position 4. 0 C17H16F6N2O InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 XEEQGYMUWCZPDN-UHFFFAOYSA-N 378.31220 378.11668 OC(C1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F CAS:49752-90-1 CAS:53230-10-7 KEGG:C07633 KEGG:D04895 LINCS:LSM-5180 Reaxys:766168 [2,8-bis(trifluoromethyl)quinolin-4-yl](piperidin-2-yl)methanol chebi_ontology alpha-2-Piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol alpha-2-piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol CHEBI:63681 [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol An optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (+)-(11R,2'S)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. 0 C17H16F6N2O InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1 XEEQGYMUWCZPDN-SWLSCSKDSA-N 378.31220 378.11668 O[C@@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F CAS:51688-68-7 Reaxys:766169 (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2S)-piperidin-2-yl]methanol chebi_ontology (+)-mefloquine [(11R,2'S)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol CHEBI:63684 (+)-(11R,2'S)-erythro-mefloquine An optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (-)-(11S,2'R)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. 0 C17H16F6N2O InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1 XEEQGYMUWCZPDN-DOMZBBRYSA-N 378.31220 378.11668 O[C@H]([C@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F CAS:51742-87-1 LINCS:LSM-5525 Reaxys:5629059 (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol chebi_ontology (-)-Mefloquine [(11S,2'R)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol CHEBI:63687 (-)-(11S,2'R)-erythro-mefloquine Any compound that can be used for the treatment of neurodegenerative disorders. chebi_ontology neuroprotectant neuroprotectants neuroprotective agents CHEBI:63726 neuroprotective agent A macrocyclic lactone that is avermectin B1a in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the major component of ivermectin. 0 C48H74O14 InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 AZSNMRSAGSSBNP-XPNPUAGNSA-N 875.09280 874.50786 [H][C@@]12C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)[C@@H](C)CC)O2)[C@]34O CAS:71827-03-7 PDBeChem:IVM PMID:2411323 PMID:6125361 PMID:6148214 PMID:6547280 Reaxys:4643153 VSDB:1455 (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside chebi_ontology 5-O-demethyl-22,23-dihydroavermectin A1a H2B1a avermectin H2B1a dihydroavermectin B1a ivermectin B1a CHEBI:63941 22,23-dihydroavermectin B1a A macrocyclic lactone that is avermectin B1b in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the minor component of ivermectin. 0 C47H72O14 InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1 VARHUCVRRNANBD-PVVXTEPVSA-N 861.06620 860.49221 [H][C@@]12C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)C(C)C)O2)[C@]34O CAS:70209-81-3 PMID:6125361 PMID:6148214 PMID:6895285 PMID:6896121 Reaxys:8183665 (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside chebi_ontology H2B1b avermectin H2B1b dihydroavermectin B1b ivermectin B1b ivermectin component b1b CHEBI:63943 22,23-dihydroavermectin B1b Any lactone in which the cyclic carboxylic ester group forms a part of a cyclic macromolecule. CHEBI:50333 chebi_ontology macrocyclic lactones CHEBI:63944 macrocyclic lactone An EC 3.6.4.10 (non-chaperonin molecular chaperone ATPase) inhibitor that blocks the action of heat shock protein 90. PMID:19860732 PMID:19946660 PMID:22035754 PMID:22920907 PMID:22959035 PMID:23160336 PMID:23312026 Wikipedia:Hsp90_inhibitors chebi_ontology Hsp90 inhibitors heat shock protein 90 inhibitor heat shock protein 90 inhibitors CHEBI:63962 Hsp90 inhibitor An agonist that selectively binds to and activates a protein kinase C receptor chebi_ontology protein kinase C agonists CHEBI:64018 protein kinase C agonist Any substance which is added to food to preserve or enhance its flavour and/or appearance. Wikipedia:Food_additive chebi_ontology food additives CHEBI:64047 food additive A food additive that is used to change or otherwise control the acidity or alkalinity of foods. They may be acids, bases, neutralising agents or buffering agents. Wikipedia:Acidity_regulator chebi_ontology acidity regulator acidity regulators food acidity regulators pH control agent pH control agents CHEBI:64049 food acidity regulator chebi_ontology CHEBI:64054 delta-opioid receptor agonist An agonist that selectively binds to and activates a protein kinase receptor. chebi_ontology protein kinase agonists CHEBI:64106 protein kinase agonist Any protease inhibitor that restricts the action of a cysteine protease. chebi_ontology cysteine protease inhibitors cysteine proteinase inhibitor cysteine proteinase inhibitors CHEBI:64152 cysteine protease inhibitor A histamine antagonist that selectively binds to but does not activate histamine H3 receptors, thereby blocking the actions of endogenous histamine. chebi_ontology H3-receptor antagonists histamine H3-receptor antagonist histamine H3-receptor antagonists CHEBI:64176 H3-receptor antagonist An ammonium ion resulting from the protonation of the dimethyl-substituted amino group of clomipramine. +1 C19H24ClN2 InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/p+1 GDLIGKIOYRNHDA-UHFFFAOYSA-O 315.86000 315.16225 C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-aminium chebi_ontology CHEBI:64209 clomipramine(1+) Any organic salt prepared using an organosulfonic acid as the acid component. chebi_ontology organosulfonate salts organosulphonate salt organosulphonate salts CHEBI:64382 organosulfonate salt An EC 1.3.1.* (oxidoreductase acting on CH-CH group of donor, NAD(+) or NADP(+) as acceptor) inhibitor that interferes with the action of arogenate dehydrogenase (EC 1.3.1.43). Wikipedia:Arogenate_dehydrogenase chebi_ontology EC 1.3.1.43 (arogenate dehydrogenase) inhibitors EC 1.3.1.43 inhibitor EC 1.3.1.43 inhibitors L-arogenate:NAD(+) oxidoreductase (decarboxylating) inhibitor L-arogenate:NAD(+) oxidoreductase (decarboxylating) inhibitors L-arogenate:NAD+ oxidoreductase (decarboxylating) inhibitor L-arogenate:NAD+ oxidoreductase (decarboxylating) inhibitors L-arogenate:NAD+ oxidoreductase inhibitor L-arogenate:NAD+ oxidoreductase inhibitors TyrA(a) inhibitor TyrA(a) inhibitors arogenate dehydrogenase (EC 1.3.1.43) inhibitor arogenate dehydrogenase (EC 1.3.1.43) inhibitors arogenate dehydrogenase inhibitor arogenate dehydrogenase inhibitors cyclohexadienyl dehydrogenase inhibitor cyclohexadienyl dehydrogenase inhibitors CHEBI:64416 EC 1.3.1.43 (arogenate dehydrogenase) inhibitor 0 C17H23NO InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1 JAQUASYNZVUNQP-USXIJHARSA-N 257.371 257.17796 CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc31 CAS:77-07-6 Drug_Central:1574 HMDB:HMDB0014992 KEGG:C08014 KEGG:D08123 Levorphanol chebi_ontology N-Methyl-3-hydroxymorphinan aromarone levo-dromoran levorphan levorphanol tartrate racemorphan CHEBI:6444 Levorphanol An organic aromatic compound whose structure contains two aromatic rings or ring systems, joined to each other by a single bond. chebi_ontology biaryls CHEBI:64459 biaryl An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tryptophan; major species at pH 7.3. 0 C11H12N2O2 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N 204.22520 204.08988 [NH3+]C(Cc1c[nH]c2ccccc12)C([O-])=O 2-azaniumyl-3-(1H-indol-3-yl)propanoate chebi_ontology 2-ammonio-3-(1H-indol-3-yl)propanoate CHEBI:64554 tryptophan zwitterion An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of methionine; major species at pH 7.3. 0 C5H11NO2S InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) FFEARJCKVFRZRR-UHFFFAOYSA-N 149.21100 149.05105 CSCCC([NH3+])C([O-])=O 2-azaniumyl-4-(methylsulfanyl)butanoate chebi_ontology 2-ammonio-4-(methylsulfanyl)butanoate methionine CHEBI:64558 methionine zwitterion An EC 2.1.2.* (hydroxymethyl-, formyl- and related transferases) inhibitor that interferes with the action of glycine hydroxymethyltransferase (EC 2.1.2.1). Wikipedia:Glycine_hydroxymethyltransferase chebi_ontology 5,10-methylenetetrahydrofolate:glycine hydroxymethyltransferase inhibitor 5,10-methylenetetrahydrofolate:glycine hydroxymethyltransferase inhibitors EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitors EC 2.1.2.1 inhibitor EC 2.1.2.1 inhibitors L-serine hydroxymethyltransferase inhibitor L-serine hydroxymethyltransferase inhibitors L-threonine aldolase inhibitor L-threonine aldolase inhibitors allothreonine aldolase inhibitor allothreonine aldolase inhibitors glycine hydroxymethyltransferase (EC 2.1.2.1) inhibitor glycine hydroxymethyltransferase (EC 2.1.2.1) inhibitors glycine hydroxymethyltransferase inhibitor glycine hydroxymethyltransferase inhibitors serine aldolase inhibitor serine aldolase inhibitors serine hydroxymethylase inhibitor serine hydroxymethylase inhibitors serine hydroxymethyltransferase inhibitor serine hydroxymethyltransferase inhibitors serine transhydroxymethylase inhibitor serine transhydroxymethylase inhibitors threonine aldolase inhibitor threonine aldolase inhibitors CHEBI:64570 EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor An excitatory amino acid agonist which binds to NMDA receptors and triggers a response. chebi_ontology N-methyl-D-aspartate receptor agonist N-methyl-D-aspartate receptor agonists NMDA receptor agonists NMDAR agonist NMDAR agonists CHEBI:64571 NMDA receptor agonist A food additive which is added to flour or dough to improve baking quality and/or colour. Wikipedia:Flour_treatment_agent flour treatment agent chebi_ontology dough improver dough improvers improving agent improving agents CHEBI:64577 flour treatment agent A steroid compound with a structure based on a 21-carbon (pregnane) skeleton that acts as a hormone. chebi_ontology C21-steroid hormones CHEBI:64600 C21-steroid hormone An anthracycline cation that is the conjugate acid of daunorubicin, arising from protonation of the amino group. +1 C27H30NO10 InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17-,22+,27-/m0/s1 STQGQHZAVUOBTE-VGBVRHCVSA-O 528.52780 528.18642 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O (1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside chebi_ontology (1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-ammmonio-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside daunorubicin daunorubicin (+1) daunorubicin cation CHEBI:64677 daunorubicin(1+) An organic cation obtained by protonation of any anthracycline. chebi_ontology anthracycline cations CHEBI:64678 anthracycline cation An organic molecular entity containing a single carbon atom (C1). chebi_ontology one-carbon compounds CHEBI:64708 one-carbon compound Any organic molecular entity that is acidic and contains carbon in covalent linkage. chebi_ontology organic acids CHEBI:64709 organic acid A group that carries an overall positive charge. chebi_ontology cationic groups CHEBI:64766 cationic group A group that carries an overall negative charge. chebi_ontology anionic groups CHEBI:64767 anionic group A cationic group that contains carbon. chebi_ontology organic cationic groups CHEBI:64769 organic cationic group An anionic group that contains carbon. chebi_ontology organic anionic groups CHEBI:64775 organic anionic group An amino-acid residue carrying an overall negative charge. chebi_ontology CHEBI:64898 anionic amino-acid residue Any substance that causes disturbance to organisms by chemical reaction or other activity on the molecular scale, when a sufficient quantity is absorbed by the organism. Wikipedia:Poison chebi_ontology poisonous agent poisonous agents poisonous substance poisonous substances poisons toxic agent toxic agents toxic substance toxic substances CHEBI:64909 poison Any compound that inhibits cell division (mitosis). Wikipedia:Mitotic_inhibitor chebi_ontology antimitotics mitosis inhibitor mitosis inhibitors mitotic inhibitor mitotic inhibitors CHEBI:64911 antimitotic An antiparasitic drug which is effective against Apicomplexan parasites in the genus Plasmodium. The genus contains over 200 species and includes those responsible for malaria. chebi_ontology antiplasmodial agent antiplasmodial agents antiplasmodial drugs antiplasmodium agent antiplasmodium agents antiplasmodium drug antiplasmodium drugs CHEBI:64915 antiplasmodial drug Any protease inhibitor that restricts the action of a serine protease. chebi_ontology serine protease inhibitors serine proteinase inhibitor serine proteinase inhibitors CHEBI:64926 serine protease inhibitor A cysteine protease inhibitor which inhibits cathepsin B (EC 3.4.22.1). chebi_ontology EC 3.4.22.1 inhibitor EC 3.4.22.1 inhibitors cathepsin B inhibitors cathepsin B1 inhibitor cathepsin B1 inhibitors cathepsin II inhibitor cathepsin II inhibitors CHEBI:64932 cathepsin B inhibitor An antiviral agent that destroys or inhibits the replication of the human immunodeficiency virus. chebi_ontology anti-AIDS agent anti-AIDS agents anti-HIV agents CHEBI:64946 anti-HIV agent An anti-HIV agent that destroys or inhibits the replication of HIV-1, the more infective and more virulent of the two types of HIV virus. chebi_ontology anti-HIV-1 agents anti-HTLV-III agent anti-HTLV-III agents anti-LAV agent anti-LAV agents CHEBI:64947 anti-HIV-1 agent A lipoxygenase inhibitor that interferes with the action of arachidonate 12-lipoxygenase (EC 1.13.11.31). chebi_ontology 12-LOX inhibitor 12-LOX inhibitors 12-lipoxygenase inhibitor 12-lipoxygenase inhibitors 12S-lipoxygenase inhibitor 12S-lipoxygenase inhibitors 5delta-lipoxygenase inhibitor 5delta-lipoxygenase inhibitors C-5-lipoxygenase inhibitor C-5-lipoxygenase inhibitors EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitors EC 1.13.11.31 inhibitor EC 1.13.11.31 inhibitors LTA4 synthase inhibitor LTA4 synthase inhibitors arachidonate 12-lipoxygenase (EC 1.13.11.31) inhibitor arachidonate 12-lipoxygenase (EC 1.13.11.31) inhibitors arachidonate 12-lipoxygenase inhibitor arachidonate 12-lipoxygenase inhibitors delta(12)-lipoxygenase inhibitor delta(12)-lipoxygenase inhibitors leukotriene A4 synthase inhibitor leukotriene A4 synthase inhibitors CHEBI:64995 EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor A lipoxygenase inhibitor that interferes with the action of arachidonate 15-lipoxygenase (EC 1.13.11.33). Wikipedia:ALOX15 chebi_ontology 15-LOX inhibitor 15-LOX inhibitors 15-lipoxygenase inhibitor 15-lipoxygenase inhibitors EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitors EC 1.13.11.33 inhibitor EC 1.13.11.33 inhibitors arachidonate 15-lipoxygenase (EC 1.13.11.33) inhibitor arachidonate 15-lipoxygenase (EC 1.13.11.33) inhibitors arachidonate 15-lipoxygenase inhibitor arachidonate 15-lipoxygenase inhibitors arachidonate:oxygen 15-oxidoreductase inhibitor arachidonate:oxygen 15-oxidoreductase inhibitors linoleic acid omega(6)-lipoxygenase inhibitor linoleic acid omega(6)-lipoxygenase inhibitors omega(6) lipoxygenase inhibitor omega(6) lipoxygenase inhibitors CHEBI:64996 EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor Any EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that inhibits the action of triacylglycerol lipase (EC 3.1.1.3). chebi_ontology EC 3.1.1.3 (triacylglycerol lipase) inhibitors EC 3.1.1.3 inhibitor EC 3.1.1.3 inhibitors GEH inhibitor GEH inhibitors PPL inhibitor PPL inhibitors Tween hydrolase inhibitor Tween hydrolase inhibitors Tweenase inhibitor Tweenase inhibitors Tweenesterase inhibitor Tweenesterase inhibitors butyrinase inhibitor butyrinase inhibitors cacordase inhibitor cacordase inhibitors capalase L inhibitor capalase L inhibitors glycerol ester hydrolase inhibitor glycerol ester hydrolase inhibitors glycerol-ester hydrolase inhibitor glycerol-ester hydrolase inhibitors heparin releasable hepatic lipase inhibitor heparin releasable hepatic lipase inhibitors hepatic lipase inhibitor hepatic lipase inhibitors hepatic monoacylglycerol acyltransferase inhibitor hepatic monoacylglycerol acyltransferase inhibitors lipase inhibitor lipase inhibitors lipazin inhibitor lipazin inhibitors liver lipase inhibitor liver lipase inhibitors pancreatic lipase inhibitor pancreatic lipase inhibitors pancreatic triacylglycerol lipase inhibitor pancreatic triacylglycerol lipase inhibitors post-heparin plasma protamine-resistant lipase inhibitor post-heparin plasma protamine-resistant lipase inhibitors salt-resistant post-heparin lipase inhibitor salt-resistant post-heparin lipase inhibitors steapsin inhibitor steapsin inhibitors triacetinase inhibitor triacetinase inhibitors triacylglycerol ester hydrolase inhibitor triacylglycerol ester hydrolase inhibitors triacylglycerol lipase (EC 3.1.1.3) inhibitor triacylglycerol lipase (EC 3.1.1.3) inhibitors triacylglycerol lipase inhibitor triacylglycerol lipase inhibitors tributyrase inhibitor tributyrase inhibitors tributyrin esterase inhibitor tributyrin esterase inhibitors tributyrinase inhibitor tributyrinase inhibitors triglyceridase inhibitor triglyceridase inhibitors triglyceride hydrolase inhibitor triglyceride hydrolase inhibitors triglyceride lipase inhibitor triglyceride lipase inhibitors triolein hydrolase inhibitor triolein hydrolase inhibitors tween-hydrolysing esterase inhibitor tween-hydrolyzing esterase inhibitors CHEBI:65001 EC 3.1.1.3 (triacylglycerol lipase) inhibitor Any compound that has anti-asthmatic effects. chebi_ontology anti-asthmatic agents antiasthmatic agent antiasthmatic agents CHEBI:65023 anti-asthmatic agent Antipsychotic drugs which can have different modes of action but which tend to be more likely than second generation antipsychotics to cause extrapyramidal motor control disabilities such as body rigidity or Parkinson's disease-type movements; such body movements can become permanent even after treatment has ceased. Wikipedia:Typical_antipsychotic chebi_ontology first generation antipsychotic agent first generation antipsychotic agents first generation antipsychotic drug first generation antipsychotic drugs first generation antipsychotics typical antipsychotic typical antipsychotic agent typical antipsychotic agents typical antipsychotic drug typical antipsychotic drugs typical antipsychotics CHEBI:65190 first generation antipsychotic Antipsychotic drugs which can have different modes of action but which tend to be less likely than first generation antipsychotics to cause extrapyramidal motor control disabilities such as body rigidity or Parkinson's disease-type movements. chebi_ontology atypical antipsychotic atypical antipsychotic agent atypical antipsychotic agents atypical antipsychotic drug atypical antipsychotic drugs atypical antipsychotics second generation antipsychotic agent second generation antipsychotic agents second generation antipsychotic drug second generation antipsychotic drugs second generation antipsychotics CHEBI:65191 second generation antipsychotic An antagonist at the vascular endothelial growth factor receptor. Wikipedia:VEGF_receptors chebi_ontology VEGF receptor inhibitor VEGF receptor inhibitors VEGFR inhibitor VEGFR inhibitors vascular endothelial growth factor receptor antagonists vascular endothelial growth factor receptor inhibitor vascular endothelial growth factor receptor inhibitors CHEBI:65207 vascular endothelial growth factor receptor antagonist An EC 3.4.21.* (serine endopeptidase) inhibitor that interferes with the action of thrombin (EC 3.4.21.5). chebi_ontology E thrombin inhibitor E thrombin inhibitors EC 3.4.21.5 (thrombin) inhibitors EC 3.4.21.5 inhibitor EC 3.4.21.5 inhibitors activated blood-coagulation factor II inhibitor activated blood-coagulation factor II inhibitors beta-thrombin inhibitor beta-thrombin inhibitors blood-coagulation factor IIa inhibitor blood-coagulation factor IIa inhibitors factor IIa inhibitor factor IIa inhibitors fibrinogenase inhibitor fibrinogenase inhibitors gamma-thrombin inhibitor gamma-thrombin inhibitors thrombase inhibitor thrombase inhibitors thrombin (EC 3.4.21.5) inhibitor thrombin (EC 3.4.21.5) inhibitors thrombin inhibitor thrombin inhibitors thrombin-C inhibitor thrombin-C inhibitors thrombofort inhibitor thrombofort inhibitors tropostasin inhibitor tropostasin inhibitors CHEBI:65232 EC 3.4.21.5 (thrombin) inhibitor Substances which are added to food in order to prevent decomposition caused by microbial growth or by undesirable chemical changes. chebi_ontology food preservatives CHEBI:65255 food preservative A food preservative which prevents decomposition of food by preventing the growth of fungi or bacteria. In European countries, E-numbers for permitted food preservatives are from E200 to E299, divided into sorbates (E200-209), benzoates (E210-219), sulfites (E220-229), phenols and formates (E230-239), nitrates (E240-259), acetates (E260-269), lactates (E270-279), propionates (E280-289) and others (E290-299). chebi_ontology antimicrobial food preservatives antimicrobial preservative antimicrobial preservatives CHEBI:65256 antimicrobial food preservative An ammonium ion derivative resulting from the protonation of the nitrogen atom of a primary amino compound. Major species at pH 7.3. +1 H3NR 17.031 17.02655 [NH3+][*] chebi_ontology a primary amine substituted ammonium CHEBI:65296 primary ammonium ion 6468 A synthetic piperidine derivative, effective against diarrhoea resulting from gastroenteritis or inflammatory bowel disease. PMID: 30918074; PMID: 27344959; PMID: 32366720 https://www.drugbank.ca/drugs/DB00836 0 C29H33ClN2O2 InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 RDOIQAHITMMDAJ-UHFFFAOYSA-N 477.03800 476.22306 CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 Beilstein:1558273 CAS:53179-11-6 ChemIDplus:53179-11-6 DrugBank:DB00836 Drug_Central:1599 HMDB:HMDB0004999 KEGG COMPOUND:53179-11-6 KEGG COMPOUND:C07080 KEGG:C07080 KEGG:D08144 LINCS:LSM-3365 PMID:15900907 PMID:19034106 PMID:24398461 Patent:FR2100711 Patent:US3714159 Reaxys:1558273 Wikipedia:Loperamide 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide Loperamide loperamide chebi_ontology C29H33ClN2O2 CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 InChIKey=RDOIQAHITMMDAJ-UHFFFAOYSA-N loperamida loperamide loperamidum CHEBI:6532 Loperamide loperamide An indole alkaloid which is biosynthesised from L-tryptophan and isoprenoid building blocks. chebi_ontology terpenoid indole alkaloids CHEBI:65321 terpenoid indole alkaloid A terpenoid indole alkaloid which is biosynthesised from L-tryptophan and diisoprenoid (usually secolaganin) building blocks. PMID:18280746 PMID:20717879 PMID:21425787 PMID:22679912 chebi_ontology monoterpenoid indole alkaloids CHEBI:65323 monoterpenoid indole alkaloid A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 5-formyltetrahydrofolic acid. -2 C20H21N7O7 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12?,13-/m0/s1 VVIAGPKUTFNRDU-ABLWVSNPSA-L 471.42340 471.15134 [H]C(=O)N1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12 (2S)-2-[(4-{[(2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl)amino]pentanedioate chebi_ontology CHEBI:65340 5-formyltetrahydrofolate(2-) A benzocycloheptapyridine that is 6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine substituted by a chloro group at position 8 and a 1-(ethoxycarbonyl)piperidin-4-ylidene group at position 11. It is a H1-receptor antagonist commonly employed in the treatment of allergic disorders. Reference: PMID: 25318072 0 C22H23ClN2O2 InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 JCCNYMKQOSZNPW-UHFFFAOYSA-N 382.890 382.14481 CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2 CHEBI:94763 CAS:79794-75-5 Chemspider:3820 DrugBank:DB00455 Drug_Central:1605 FooDB:FDB023577 HMDB:HMDB0005000 KEGG:D00364 LINCS:LSM-5891 PMID:15627436 PMID:24134630 PMID:31315424 PMID:31576110 PMID:32312261 PMID:32694422 PMID:32877950 PMID:33550204 PMID:33673552 PMID:33963858 PMID:34121623 PMID:34306392 PMID:7522069 Reaxys:4273483 Wikipedia:Loratadine ethyl 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxylate chebi_ontology 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinecarboxylic acid ethyl ester Aerotina Alarin Alavert Alerpriv Allerclear Civeran Claratyne Claritin Loracert Loradamed Loradex Lorastine Loratyne Wal-itin loratadina loratadine loratadinum CHEBI:6538 loratadine An indolizidine alkaloid that is 3,12-didehydrogalanthan substituted by hydroxy groups at positions and 2 and a methylenedioxy group across positions 9 and 10. Isolated from Crinum asiaticum, it has been shown to exhibit antimalarial activity. PMID: 30918074 0 C16H17NO4 InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1 XGVJWXAYKUHDOO-DANNLKNASA-N 287.31050 287.11576 [H][C@]12[C@H](O)[C@@H](O)C=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H] Beilstein:93605 CAS:476-28-8 KEGG:C08532 KNApSAcK:C00001576 PDBeChem:3KD PMID:12232602 PMID:14669261 PMID:15386196 PMID:19788245 Reaxys:93605 9,10-(methylenedioxy)-3,12-didehydrogalanthan-1alpha,2beta-diol Lycorine chebi_ontology (-)-lycorine Amarylline Galanthidine Licorine Narcissine CHEBI:6601 lycorine A pentapeptide comprising L-tyrosine, glycine, glycine, L-phenylalanine and L-methionine residues joined in sequence by peptide linkages. It is an endogenous opioid peptide with antitumor, analgesic, and immune-boosting properties. 0 C27H35N5O7S InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1 YFGBQHOOROIVKG-FKBYEOEOSA-N 573.670 573.22572 CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O CAS:58569-55-4 Chemspider:391597 DrugBank:DB12668 KEGG:C11684 PMID:30422494 PMID:30930116 PMID:31078923 PMID:31404891 PMID:31835089 PMID:31994797 PMID:32129162 PMID:32412087 PMID:32491696 PMID:32535097 PMID:32666020 PMID:33620466 PMID:33957231 PMID:33965882 PMID:34116288 PMID:34309826 PMID:34311187 PMID:34315116 PMID:34324868 PMID:34426103 Wikipedia:Met-enkephalin L-tyrosylglycylglycyl-L-phenylalanyl-L-methionine MET-enkephalin chebi_ontology H-L-Tyr-Gly-Gly-L-Phe-L-Met-OH L-Tyr-Gly-Gly-L-Phe-L-Met Lupex M-ENK MENK Tyr-Gly-Gly-Phe-Met Tyr-Gly-Gly-Phe-Met-OH [Met(5)]-enkephalin [Met(5)]enkephalin enkephalin, methionine metencefalina metenkefalin metenkefaline metenkefalinum methionine enkephalin methionine-enkephalin opioid growth factor opioid growth factor (OGF) CHEBI:6618 Met-enkephalin An organic heterotricyclic compound that consists of a 2,3,3a,8b-tetrahydro-H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a, a methoxy group at C-8 and a 1,4-dioxan-2-yloxy group at position C-6 which in turn is substituted by a methoxy group at position 3 and a 1,2-dihydroxyethyl group at position 6. Isolated from Aglaia silvestris, it exhibits antineoplastic activity. PMID: 30711575 0 C34H38O13 InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25-,26-,27-,29-,31-,32-,33+,34+/m1/s1 GVKXFVCXBFGBCD-QKDMMWSPSA-N 654.65770 654.23124 [H][C@@]1(CO[C@@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@H](O)CO PMID:15132542 PMID:17695501 PMID:19401772 PMID:19412536 PMID:20939540 PMID:23025805 PMID:23497456 Patent:US2009186839 Patent:WO2013016658 Reaxys:9977230 methyl (1R,2R,3S,3aR,8bS)-6-({(2S,3R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl}oxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate chebi_ontology (-)-silvestrol CHEBI:66484 silvestrol Any dicarboxylic acid that contains four carbon atoms. chebi_ontology C4-dicarboxylic acids CHEBI:66873 C4-dicarboxylic acid An aromatic amide obtained by formal condensation of the carboxy group of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid with the amino group of 5-amino-2,4-di-tert-butylphenol. Used for the treatment of cystic fibrosis. PMID: 32366720 0 C24H28N2O3 InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29) PURKAOJPTOLRMP-UHFFFAOYSA-N 392.49070 392.20999 CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C CAS:873054-44-5 Drug_Central:4228 KEGG:D09916 PMID:22047557 PMID:22293084 PMID:22383668 PMID:22499233 PMID:22508750 PMID:22543461 PMID:22618984 PMID:22698459 PMID:22723294 PMID:22739718 PMID:22768130 Reaxys:11821038 Wikipedia:Ivacaftor N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide chebi_ontology Kalydeco VX-770 ivacaftor ivacaftorum CHEBI:66901 ivacaftor A membrane transport modulator that restores the chloride ion transport ability of defective cystic fibrosis transmembrane conductance regulator (CFTR) genes. Wikipedia:Cystic_fibrosis_transmembrane_conductance_regulator chebi_ontology CFTR potentiators cystic fibrosis transmembrane conductance regulator potentiator cystic fibrosis transmembrane conductance regulator potentiators CHEBI:66902 CFTR potentiator An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of alanine; major species at pH 7.3. 0 C3H7NO2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) QNAYBMKLOCPYGJ-UHFFFAOYSA-N 89.09320 89.04768 CC([NH3+])C([O-])=O 2-azaniumylpropanoate chebi_ontology 2-ammoniopropanoate CHEBI:66916 alanine zwitterion A pyrazole substituted at position 1 by a 2-cyano-1-cyclopentylethyl group and at position 3 by a pyrrolo[2,3-d]pyrimidin-4-yl group. Used as the phosphate salt for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. Reference: PMID: 22037378 0 C17H18N6 InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 HFNKQEVNSGCOJV-OAHLLOKOSA-N 306.36500 306.15929 N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 CAS:941678-49-5 Drug_Central:4190 KEGG:D09959 LINCS:LSM-1139 PMID:21602517 PMID:21919691 PMID:21926964 PMID:22034658 PMID:22227528 PMID:22279053 PMID:22281165 PMID:22375970 PMID:22375971 PMID:22399854 PMID:22422826 PMID:22474318 PMID:22544377 PMID:22718840 PMID:22830345 Patent:US2008312258 Patent:US2010190981 Reaxys:18703668 Wikipedia:Ruxolitinib (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile chebi_ontology INCB018424 ruxolitinib CHEBI:66919 ruxolitinib Any compound which can be used to treat or alleviate the symptoms of dyskinesia. chebi_ontology antidyskinesia agents antidyskinesia drug antidyskinesia drugs antidyskinetic agent antidyskinetic agents antidyskinetic drug antidyskinetic drugs CHEBI:66956 antidyskinesia agent Any compound that improves mental functions such as cognition, memory, intelligence, motivation, attention, and concentration. PMID:22393531 PMID:22647316 PMID:22742585 PMID:22795553 PMID:22828638 PMID:22837964 Wikipedia:Nootropic chebi_ontology cognitive enhancer cognitive enhancers intelligence enhancer intelligence enhancers memory enhancer memory enhancers neuro enhancer neuro enhancers nootropic nootropic agents nootropic drug nootropic drugs nootropics smart drug smart drugs CHEBI:66980 nootropic agent An N-acyl-L-alpha-amino acid anion obtained by deprotonation of any folic acid. chebi_ontology folate folate anion folate anions CHEBI:67011 folates Any branched-chain fatty acid anion containing methyl branches only. chebi_ontology methyl-branched fatty acid anions CHEBI:67013 methyl-branched fatty acid anion A folate obtained by deprotonation of any tetrahydrofolic acid. chebi_ontology tetrahydrofolate anion tetrahydrofolate anions tetrahydrofolates CHEBI:67016 tetrahydrofolate An agonist that binds to and activates cannabinoid receptors. Wikipedia:Cannabinoid_receptor chebi_ontology cannabinoid receptor agonists CHEBI:67072 cannabinoid receptor agonist Any compound that has anti-inflammatory effects. chebi_ontology anti-inflammatory agents antiinflammatory agent antiinflammatory agents CHEBI:67079 anti-inflammatory agent A primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a morpholin-4-yl group. 0 C6H13NO2 InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2 KKFDCBRMNNSAAW-UHFFFAOYSA-N 131.17290 131.09463 OCCN1CCOCC1 CAS:622-40-2 Reaxys:104375 chebi_ontology 2-(4-morpholinyl)ethanol 4-(2-hydroxyethyl)morpholine 4-morpholineethanol N(2-hydroxyethyl)morpholine N-beta-hydroxyethylmorpholine hydroxyethylmorpholine morpholine ethanol CHEBI:67144 2-(morpholin-4-yl)ethanol A diverse group of pharmacologically active secondary metabolite characteristic to Cannabis plant as well as produced naturally in the body by humans and animals. Cannabinoids contain oxygen as a part of the heterocyclic ring or in the form of various functional groups. They are subdivided on the basis of their origin. PMID:22234284 PMID:22530636 PMID:22555283 Wikipedia:Cannabinoid chebi_ontology cannabinoids CHEBI:67194 cannabinoid A class of cannabinoids present in mammalian biological fluids and tissues that activate cannabinoid receptors. Patent:US2012165388 chebi_ontology endocannabinoids CHEBI:67197 endocannabinoid An EC 3.2.1.* (glycosidase) inhibitor that interferes with the action of alpha-glucosidase (EC 3.2.1.20). CHEBI:50628 Wikipedia:Alpha-glucosidase_inhibitor chebi_ontology EC 3.2.1.20 (alpha-glucosidase) inhibitors EC 3.2.1.20 inhibitor EC 3.2.1.20 inhibitors alpha-1,4-glucosidase inhibitor alpha-1,4-glucosidase inhibitors alpha-D-glucosidase inhibitor alpha-D-glucosidase inhibitors alpha-glucopyranosidase inhibitor alpha-glucopyranosidase inhibitors alpha-glucosidase (EC 3.2.1.20) inhibitor alpha-glucosidase (EC 3.2.1.20) inhibitors alpha-glucosidase inhibitor alpha-glucosidase inhibitors alpha-glucoside hydrolase inhibitor alpha-glucoside hydrolase inhibitors glucoinvertase inhibitor glucoinvertase inhibitors glucosidoinvertase inhibitor glucosidoinvertase inhibitors glucosidosucrase inhibitor glucosidosucrase inhibitors maltase inhibitor maltase inhibitors maltase-glucoamylase inhibitor maltase-glucoamylase inhibitors CHEBI:67239 EC 3.2.1.20 (alpha-glucosidase) inhibitor A member of the class of guanidines that is biguanide the carrying two methyl substituents at position 1. Reference: PMID: 24843020 0 C4H11N5 InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) XZWYZXLIPXDOLR-UHFFFAOYSA-N 129.167 129.10145 CN(C)C(=N)NC(N)=N CAS:657-24-9 DrugBank:DB00331 Drug_Central:1725 FooDB:FDB022739 HMDB:HMDB0001921 KEGG:C07151 KEGG:D04966 LINCS:LSM-4730 PDBeChem:MF8 PMID:10900588 PMID:10983737 PMID:10999803 PMID:11012555 PMID:11126815 PMID:11192132 PMID:11257323 PMID:11544610 PMID:11772907 PMID:12086935 PMID:12406042 PMID:12436333 PMID:12630933 PMID:12909816 PMID:15261814 PMID:15606381 PMID:15650645 PMID:15717887 PMID:15932841 PMID:16294070 PMID:16520442 PMID:16941277 PMID:17062558 PMID:18212742 PMID:18608522 PMID:23077661 PMID:23540700 PMID:24428821 PMID:28919040 PMID:31208831 PMID:33191721 Reaxys:606492 Wikipedia:Metformin N,N-dimethyltriimidodicarbonic diamide chebi_ontology 1,1-dimethylbiguanide LA 6023 LA-6023 N(1),N(1)-dimethylbiguanide N,N-dimethylbiguanide N,N-dimethyldiguanide N,N-dimethylguanylguanidine N,N-dimethylimidodicarbonimidic diamide dimethylbiguanide dimethyldiguanide metformin metformina metformine metforminum CHEBI:6801 metformin Any monocyclic heteroarene consisting of a five-membered ring containing nitrogen. Azoles can also contain one or more other non-carbon atoms, such as nitrogen, sulfur or oxygen. Wikipedia:Azole chebi_ontology azoles CHEBI:68452 azole A deoxyribonucleoside containing a pyrimidine base. MetaCyc:Pyrimidine-Deoxyribonucleosides chebi_ontology pyrimidine deoxyribonucleosides CHEBI:68472 pyrimidine deoxyribonucleoside A macrocyclic lactone that is rapamycin in which the hydroxy group attached to the cyclohexyl moiety has been converted into the corresponding 2-hydroxyethyl ether. It is an immunosuppressant and antineoplastic agent. PMID: 26868298 https://www.drugbank.ca/drugs/DB01590 0 C53H83NO14 InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1 HKVAMNSJSFKALM-GKUWKFKPSA-N 958.22440 957.58136 [H][C@]1(CC[C@@H](OCCO)[C@@H](C1)OC)C[C@@H](C)[C@]1([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]2([H])CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@]2([H])C(=O)O1)OC CAS:159351-69-6 Chemspider:21106307 DrugBank:DB01590 Drug_Central:1118 HMDB:HMDB0015529 KEGG:D02714 LINCS:LSM-43172 PMID:22363408 PMID:22404500 PMID:22461124 PMID:22683823 PMID:22967800 PMID:22969095 PMID:22983698 PMID:22986894 PMID:31478889 PMID:33640871 PMID:33986025 PMID:33998365 PMID:34018490 PMID:34225066 PMID:34242751 PMID:34253597 PMID:34299359 PMID:34467233 PMID:34491881 PMID:34527569 Patent:CN102138903 Patent:RU2008143550 Patent:WO2012066502 Wikipedia:Everolimus (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone Everolimus chebi_ontology (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-12-{(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0(4,9)]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone 40-O-(2-hydroxyethyl)-rapamycin 42-O-(2-hydroxyethyl)rapamycin Afinitor Afinitor Disperz Certican RAD 001 RAD001 SDZ RAD SDZ-RAD Votubia Xience V Zortress everolimus everolimusum CHEBI:68478 everolimus A protein kinase inhibitor of the mammalian target of rapamycin (mTOR), a protein that regulates cell growth, cell proliferation, cell motility, cell survival, protein synthesis and transcription. mTOR inhibitors are used to prevent transplant rejection and in treatment of cancer. Wikipedia:MTOR_inhibitors chebi_ontology mTOR inhibitors mammalian target of rapamycin inhibitor mammalian target of rapamycin inhibitors CHEBI:68481 mTOR inhibitor Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms. chebi_ontology Type I cell-death inducer Type I cell-death inducers Type I programmed cell-death inducer Type I programmed cell-death inducers apoptosis inducers CHEBI:68495 apoptosis inducer 6902 A 6-methylprednisolone that has formula C22H30O5. The 6alpha-stereoisomer of 6-methylprednisolone. https://www.drugbank.ca/drugs/DB00959 0 C22H30O5 InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 VHRSUDSXCMQTMA-PJHHCJLFSA-N 374.47060 374.20932 C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 Beilstein:2340300 CAS:83-43-2 ChemIDplus:83-43-2 DrugBank:DB00959 Drug_Central:1768 HMDB:HMDB0015094 KEGG DRUG:D00407 KEGG:D00407 NIST Chemistry WebBook:83-43-2 PMID:25232411 Patent:US2897218 Patent:US3053832 Reaxys:2340300 VSDB:1936 Wikipedia:Methylprednisolone 11beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione chebi_ontology (6alpha,11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione 1-dehydro-6alpha-methylhydrocortisone 6alpha-methyl-11beta,17alpha,21-triol-1,4-pregnadiene-3,20-dione C22H30O5 Delta(1)-6alpha-methylhydrocortisone InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N Medrate Medrol Medrone Methylprednisolon Solomet Urbason [H][C@@]12C[C@H](C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO methylprednisolone methylprednisolonum metilprednisolona CHEBI:6888 6alpha-methylprednisolone Methylprednisolone A pyrimidine N-oxide that is pyrimidine-2,4-diamine 3-oxide substituted by a piperidin-1-yl group at position 6. Reference: PMID: 30481795 0 C9H15N5O InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) ZFMITUMMTDLWHR-UHFFFAOYSA-N 209.24830 209.12766 Nc1cc(nc(N)[n+]1[O-])N1CCCCC1 CHEBI:49774 CAS:38304-91-5 DrugBank:DB00350 Drug_Central:1814 HMDB:HMDB0014494 KEGG:D00418 PMID:24742982 PMID:26024233 PMID:7755612 Patent:AU2012316063 Patent:NL6615385 Patent:RU2012112099 Patent:US3382247 Reaxys:886240 Wikipedia:Minoxidil 6-(piperidin-1-yl)pyrimidine-2,4-diamine 3-oxide chebi_ontology Alostil Apo-Gain Lonolox Minoximen Normoxidil Regaine Rogaine Tricoxidil minoxidil minoxidilum CHEBI:6942 minoxidil A dihydroxyflavanone that is pinocembrin substituted by a methyl group at position 8. It has been isolated from the buds of Cleistocalyx operculatus. Reference: PMID: 21159648 0 C16H14O4 InChI=1S/C16H14O4/c1-9-11(17)7-12(18)15-13(19)8-14(20-16(9)15)10-5-3-2-4-6-10/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 QSRIZZQWNHKERT-AWEZNQCLSA-N 270.28000 270.08921 Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1 CAS:55743-21-0 PMID:20886838 Reaxys:88409 (2S)-5,7-dihydroxy-8-methyl-2-phenyl-2,3-dihydro-4H-chromen-4-one chebi_ontology (2S)-5,7-dihydroxy-8-methylflavanone (S)-2,3-Dihydro-5,7-dihydroxy-8-methyl-2-phenyl-4-benzopyrone CHEBI:70663 (2S)-8-methylpinocembrin A hormone agonist that binds to and activates progesterone receptors. chebi_ontology PR agonist PR agonists progesterone receptor agonists CHEBI:70709 progesterone receptor agonist Any protein kinase inhibitor that inhibits the action of an Aurora kinase (a group of serine/threonine kinases that are essential for cell proliferation). PMID:19369091 PMID:21147253 PMID:22350019 chebi_ontology Aurora kinase inhibitors CHEBI:70770 Aurora kinase inhibitor Any compound which acts on the peroxisome proliferator-activated receptor. PMID:18566691 PMID:19746174 Wikipedia:PPAR_agonist chebi_ontology peroxisome proliferator-activated receptor modulator peroxisome proliferator-activated receptor modulators CHEBI:70781 PPAR modulator A PPAR modulator which activates the peroxisome proliferator-activated receptor-alpha. PPARalpha agonist chebi_ontology PPAR-alpha agonist PPAR-alpha agonists PPARalpha agonists peroxisome proliferator-activated receptor-alpha agonist peroxisome proliferator-activated receptor-alpha agonists CHEBI:70782 PPARalpha agonist A cephalotaxine-derived alkaloid ester obtained from Cephalotaxus harringtonia; used for the treatment of chronic or accelerated phase chronic myeloid leukaemia. PMID: 24841273 https://www.drugbank.ca/drugs/DB04865 0 C29H39NO9 InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1 HYFHYPWGAURHIV-JFIAXGOJSA-N 545.62130 545.26248 [H][C@@]12[C@H](OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21 Beilstein:5687925 CAS:26833-87-4 Drug_Central:4677 KEGG:D08956 LINCS:LSM-3716 PDBeChem:HMT PMID:20971952 PMID:21152934 PMID:21258877 PMID:21294709 PMID:21415308 PMID:21418889 PMID:21468038 PMID:21509439 PMID:21845438 PMID:21916787 PMID:22040954 PMID:22054289 PMID:22075327 PMID:22289991 PMID:22391162 PMID:22580751 PMID:22714632 PMID:22896000 PMID:22898909 PMID:22917222 PMID:22967374 PMID:23053254 PMID:23059828 PMID:23086639 PMID:23109844 PMID:23456623 Patent:US2010240887 Patent:WO2007089878 Reaxys:5687925 Wikipedia:Omacetaxine_mepesuccinate chebi_ontology (-)-homoharringtonine (2'R,3S,4S,5R)-(-)-homoharringtonine CGX-635 Homoharringtonine Synribo mepesuccinate d'omacetaxine mepesuccinato de omacetaxina omacetaxine mepesuccinate omacetaxini mepesuccinas CHEBI:71019 omacetaxine mepesuccinate Any drug that has been developed specifically for treatment of a rare medical condition, the condition itself being known as an orphan disease. PMID:20036435 PMID:20800761 PMID:21180460 PMID:21682893 PMID:21947805 PMID:22363762 PMID:22366309 PMID:22371464 PMID:22731105 PMID:22739138 PMID:22747423 PMID:22814659 PMID:22814660 PMID:22973866 PMID:22981668 PMID:22989856 PMID:23013790 PMID:23090701 PMID:23109143 PMID:23129684 Wikipedia:Orphan_drug chebi_ontology orphan drugs CHEBI:71031 orphan drug An organic cation that is the conjugate acid of pazopanib. +1 C21H24N7O2S InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)/p+1 CUIHSIWYWATEQL-UHFFFAOYSA-O 438.52600 438.17067 [H+].C1=C(C(=CC(=C1)NC=2N=CC=C(N2)N(C=3C=CC=4C(C3)=NN(C4C)C)C)S(N)(=O)=O)C chebi_ontology pazopanib cation CHEBI:71218 pazopanib(1+) A pyrimidine that is 5-(pyrimidin-2-yl}amino-2-methylbenzenesulfonamide substituted at position 4 by a (2,3-dimethylindazol-6-yl)(methyl)amino group. Used as its hydrochloride salt for treatment of kidney cancer. Reference: PMID: 32368441 0 C21H23N7O2S InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25) CUIHSIWYWATEQL-UHFFFAOYSA-N 437.520 437.16339 C1=C(C(=CC(=C1)NC=2N=CC=C(N2)N(C=3C=CC=4C(C3)=NN(C4C)C)C)S(N)(=O)=O)C CAS:444731-52-6 Drug_Central:4118 LINCS:LSM-1114 PMID:21394443 PMID:21766486 PMID:21811833 PMID:22112314 PMID:22190407 PMID:22233389 PMID:22341567 PMID:22359392 PMID:22595799 PMID:22679111 PMID:22688250 PMID:22716487 PMID:22733110 PMID:22733795 PMID:22759480 PMID:22766517 PMID:22830347 PMID:22861374 PMID:22917595 PMID:22984765 PMID:23054212 PMID:23064954 PMID:23072642 PMID:23088634 PMID:23135778 Patent:US2008293691 Patent:WO2006020564 Patent:WO2007064753 Patent:WO2007143483 Patent:WO2011058179 Patent:WO2011069053 Patent:WO2011150044 Patent:WO2012106302 Reaxys:11646488 Wikipedia:Pazopanib 5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzenesulfonamide chebi_ontology GW 78603 GW786034 pazopanib pazopanibum CHEBI:71219 pazopanib A glycopeptide that is vancomycin substituted at position N-3'' by a 2-(decylamino)ethyl group and at position C-29 by a (phosphonomethyl)aminomethyl group. Used as its hydrochloride salt for treatment of adults with complicated skin and skin structure infections caused by bacteria. PMID: 26953343; PMID: 28855003; PMID: 16081529 0 C80H106Cl2N11O27P InChI=1S/C80H106Cl2N11O27P/c1-7-8-9-10-11-12-13-14-21-85-22-23-87-80(5)32-57(115-37(4)71(80)103)119-70-68(102)67(101)55(34-94)118-79(70)120-69-53-28-41-29-54(69)117-52-20-17-40(27-46(52)82)65(99)63-77(109)91-61(78(110)111)43-30-50(96)44(33-86-35-121(112,113)114)66(100)58(43)42-25-38(15-18-49(42)95)59(74(106)93-63)90-75(107)60(41)89-73(105)48(31-56(83)97)88-76(108)62(92-72(104)47(84-6)24-36(2)3)64(98)39-16-19-51(116-53)45(81)26-39/h15-20,25-30,36-37,47-48,55,57,59-65,67-68,70-71,79,84-87,94-96,98-103H,7-14,21-24,31-35H2,1-6H3,(H2,83,97)(H,88,108)(H,89,105)(H,90,107)(H,91,109)(H,92,104)(H,93,106)(H,110,111)(H2,112,113,114)/t37-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,67+,68-,70+,71+,79-,80-/m0/s1 ONUMZHGUFYIKPM-MXNFEBESSA-N 1755.63500 1753.63743 CCCCCCCCCCNCCN[C@@]1(C)C[C@@H](O[C@@H](C)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]3C(=O)N[C@H]4C(=O)N[C@@H]([C@H](O)c5ccc(Oc1cc3c2)c(Cl)c5)C(=O)N[C@H](C(O)=O)c1cc(O)c(CNCP(O)(O)=O)c(O)c1-c1cc4ccc1O CAS:372151-71-8 Drug_Central:4116 PMID:18443115 PMID:21740298 PMID:22078909 PMID:22123693 PMID:22174040 PMID:22248980 PMID:22252798 PMID:22252799 PMID:22411615 PMID:22416054 PMID:22491686 PMID:22508304 PMID:22547931 PMID:22575272 PMID:22619476 PMID:22668202 PMID:22687502 PMID:22855107 PMID:22867688 PMID:22890759 PMID:22916113 PMID:23030322 PMID:23083812 PMID:23129464 Patent:WO2008085913 Reaxys:9988046 Wikipedia:Telavancin chebi_ontology N(3'')-[2-(decylamino)ethyl]-29-{[(phosphonomethyl)amino]methyl}vancomycin telavancin telavancina telavancine telavancinum CHEBI:71229 telavancin An enzyme inhibitor that inhibits the action of a transferase (EC 2.*) Wikipedia:Transferase chebi_ontology EC 2 inhibitor EC 2 inhibitors EC 2.* (transferase) inhibitors EC 2.* inhibitor EC 2.* inhibitors transferase inhibitor transferase inhibitors CHEBI:71300 EC 2.* (transferase) inhibitor A diaminopyridine that is 2,6-diaminopyridine substituted at position 3 by a phenylazo group. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. PMID: 30918074 https://www.drugbank.ca/drugs/DB01438 0 C11H11N5 InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14) QPFYXYFORQJZEC-UHFFFAOYSA-N 213.23850 213.10145 Nc1ccc(N=Nc2ccccc2)c(N)n1 CHEBI:8057 Beilstein:184497 CAS:94-78-0 DrugBank:DB01438 HMDB:HMDB0015506 KEGG:C07429 KEGG:D08346 LINCS:LSM-3705 PMID:19300288 PMID:19744778 PMID:20196783 PMID:20467292 PMID:20636989 PMID:20976818 PMID:21147318 PMID:21376167 PMID:21681956 PMID:21789523 PMID:21856805 PMID:22110938 PMID:22987905 PMID:23030327 PMID:28166217 Patent:US2009247628 Patent:WO2008033466 Patent:WO2010071878 Reaxys:184497 Wikipedia:Phenazopyridine 3-(phenyldiazenyl)pyridine-2,6-diamine chebi_ontology 2,6-Diamino-3-(phenylazo)pyridine 2,6-Diamino-3-phenylazopyridine 3-(Phenylazo)-2,6-pyridinediamine fenazopiridina phenazopyridine phenazopyridinum CHEBI:71416 phenazopyridine An organic cation that is the conjugate acid of phenazopyridine. +1 C11H12N5 InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/p+1/b16-15+ QPFYXYFORQJZEC-FOCLMDBBSA-O 214.24650 214.10872 [H+].Nc1ccc(\N=N\c2ccccc2)c(N)n1 chebi_ontology phenazopyridine cation CHEBI:71420 phenazopyridine(1+) An N-(long-chain-acyl)ethanolamine that is the ethanolamide of oleic acid. The monounsaturated analogue of the endocannabinoid anandamide. 0 C20H39NO2 InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- BOWVQLFMWHZBEF-KTKRTIGZSA-N 325.52920 325.29808 CCCCCCCC\C=C/CCCCCCCC(=O)NCCO CHEBI:77362 CAS:111-58-0 DrugBank:DB16495 FooDB:FDB022839 HMDB:HMDB0002088 LINCS:LSM-2694 LIPID_MAPS_instance:LMFA08040015 MetaCyc:CPD-20398 PMID:19521349 PMID:20152858 PMID:20534733 PMID:20590573 PMID:21250847 PMID:21265075 PMID:21375532 PMID:21557271 PMID:21562563 PMID:21749725 PMID:21801852 PMID:21935601 PMID:22046372 PMID:22112961 PMID:22154756 PMID:22613942 PMID:22701012 PMID:22763622 PMID:22825852 PMID:22850591 PMID:23201387 Reaxys:2214880 Wikipedia:Oleoylethanolamide (9Z)-N-(2-hydroxyethyl)octadec-9-enamide chebi_ontology N-(2-Hydroxyethyl)-9-octadecenamide N-(2-Hydroxyethyl)oleamide N-(9Z-octadecenoyl) ethanolamine N-(9Z-octadecenoyl)-ethanolamine N-(cis-9-octadecenoyl) ethanolamine N-(hydroxyethyl)oleamide N-Oleoylethanolamine N-oleoyl ethanolamine OEA Oleamide MEA Oleoyl monoethanolamide oleoyl 1-ethanolamide oleoylethanolamide CHEBI:71466 oleoyl ethanolamide An EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor that interferes with the action of ceramidase (EC 3.5.1.23). chebi_ontology AC inhibitor AC inhibitors EC 3.5.1.23 (ceramidase) inhibitors EC 3.5.1.23 inhibitor EC 3.5.1.23 inhibitors N-acylsphingosine amidohydrolase inhibitor N-acylsphingosine amidohydrolase inhibitors acid ceramidase inhibitor acid ceramidase inhibitors acylsphingosine deacylase inhibitor acylsphingosine deacylase inhibitors ceramidase (EC 3.5.1.23) inhibitor ceramidase (EC 3.5.1.23) inhibitors ceramidase inhibitor ceramidase inhibitors glycosphingolipid ceramide deacylase inhibitor glycosphingolipid ceramide deacylase inhibitors CHEBI:71551 EC 3.5.1.23 (ceramidase) inhibitor A PPAR modulator which activates the peroxisome proliferator-activated receptor-gamma. PPARgamma agonist chebi_ontology PPAR-gamma agonist PPAR-gamma agonists PPARgamma agonists peroxisome proliferator-activated receptor-gamma agonist peroxisome proliferator-activated receptor-gamma agonists CHEBI:71554 PPARgamma agonist Any piperazine carrying one or more hydroxy substituents. chebi_ontology hydroxypyrazines CHEBI:71633 hydroxypyrazine An amino-acid anion in which the amino group is situated gamma- to the carboxylate group. chebi_ontology gamma-amino acid anions CHEBI:71666 gamma-amino acid anion A hydroxypiperidine that has three hydroxy groups located at positions 3, 4 and 5 as well as a hydroxymethyl substituent at position 2. chebi_ontology 2-(hydroxymethyl)piperidine-3,4,5-triols CHEBI:72490 2-(hydroxymethyl)piperidine-3,4,5-triol Any organic molecular entity whose stucture is based on derivatives of a phenyl-substituted 1-phenylpropane possessing a C15 or C16 skeleton, or such a structure which is condensed with a C6-C3 lignan precursors. The term is a 'superclass' comprising all members of the classes of flavonoid, isoflavonoid, neoflavonoid, chalcones, dihydrochalcones, aurones, pterocarpan, coumestans, rotenoid, flavonolignan, homoflavonoid and flavonoid oligomers. Originally restricted to natural products, the term is also applied to synthetic compounds related to them. Wikipedia:Flavonoids chebi_ontology flavonoid CHEBI:72544 flavonoids Any organic molecular entity derived from a natural product by partial chemical synthesis. Wikipedia:Semisynthesis chebi_ontology semi-synthetic compound semi-synthetic compounds semi-synthetic derivative semi-synthetic derivatives semisynthetic compound semisynthetic compounds semisynthetic derivatives CHEBI:72588 semisynthetic derivative A cyclic ketal in which the ketal carbon is the only common atom of two rings. PMID:19262920 PMID:20024126 PMID:21076755 PMID:21604735 PMID:21860857 PMID:22421755 chebi_ontology spiroacetal spiroacetals spiroketals CHEBI:72600 spiroketal Any molecule that consists of at least one carbon atom as part of the electrically neutral entity. chebi_ontology organic compound organic compounds organic molecules CHEBI:72695 organic molecule An O-acylcarnitine having acetyl as the acyl substituent. 0 C9H17NO4 InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3 RDHQFKQIGNGIED-UHFFFAOYSA-N 203.23560 203.11576 CC(=O)OC(CC([O-])=O)C[N+](C)(C)C CAS:870-77-9 PMID:23315938 Reaxys:4136458 3-(acetyloxy)-4-(trimethylazaniumyl)butanoate chebi_ontology 3-(acetyloxy)-4-(trimethylammonio)butanoate Acetyl-DL-carnitine DL-O-Acetylcarnitine acetylcarnitine CHEBI:73024 O-acetylcarnitine An EC 1.11.1.* (peroxidases) inhibitor that inhibits the action of L-ascorbate peroxidase (EC 1.11.1.11). Wikipedia:L-ascorbate_peroxidase chebi_ontology EC 1.11.1.11 (L-ascorbate peroxidase) inhibitors EC 1.11.1.11 inhibitor EC 1.11.1.11 inhibitors L-ascorbate peroxidase (EC 1.11.1.11) inhibitor L-ascorbate peroxidase (EC 1.11.1.11) inhibitors L-ascorbate peroxidase inhibitor L-ascorbate peroxidase inhibitors L-ascorbate:hydrogen-peroxide oxidoreductase inhibitor L-ascorbate:hydrogen-peroxide oxidoreductase inhibitors L-ascorbic acid peroxidase inhibitor L-ascorbic acid peroxidase inhibitors L-ascorbic acid-specific peroxidase inhibitor L-ascorbic acid-specific peroxidase inhibitors ascorbate peroxidase inhibitor ascorbate peroxidase inhibitors ascorbic acid peroxidase inhibitor ascorbic acid peroxidase inhibitors CHEBI:73181 EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor An EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor that interferes with the action of H(+)-transporting two-sector ATPase inhibitor (EC 3.6.3.14). Wikipedia:ATP_synthase chebi_ontology ATP phosphohydrolase (H(+)-transporting) inhibitor ATP phosphohydrolase (H(+)-transporting) inhibitors ATP synthase inhibitor ATP synthase inhibitors EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitors EC 3.6.3.14 inhibitor EC 3.6.3.14 inhibitors F1-ATPase inhibitor F1-ATPase inhibitors FoF1-ATPase inhibitor FoF1-ATPase inhibitors H(+)-transporting ATPase inhibitor H(+)-transporting ATPase inhibitors H(+)-transporting two-sector ATPase (EC 3.6.3.14) inhibitor H(+)-transporting two-sector ATPase (EC 3.6.3.14) inhibitors H(+)-transporting two-sector ATPase inhibitor H(+)-transporting two-sector ATPase inhibitors bacterial Ca(2+)/Mg(2+) ATPase inhibitor bacterial Ca(2+)/Mg(2+) ATPase inhibitors chloroplast ATPase inhibitor chloroplast ATPase inhibitors coupling factors (Fo, F1 and CF1) inhibitor coupling factors (Fo, F1 and CF1) inhibitors mitochondrial ATPase inhibitor mitochondrial ATPase inhibitors CHEBI:73214 EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor Any hydrolase inhibitor that interferes with the action of a hydrolase which acts on acid anhydrides (EC 3.6.*.*). CHEBI:76765 chebi_ontology EC 3.6 inhibitor EC 3.6 inhibitors EC 3.6.* (hydrolases acting on acid anhydrides) inhibitors EC 3.6.* inhibitor EC 3.6.* inhibitors EC 3.6.*.* inhibitor EC 3.6.*.* inhibitors acid anhydride hydrolase inhibitor acid anhydride hydrolase inhibitors inhibitor of hydrolase acting on acid anhydride (EC 3.6.*) inhibitors of hydrolase acting on acid anhydride (EC 3.6.*) CHEBI:73216 EC 3.6.* (hydrolases acting on acid anhydrides) inhibitor An acaricide that kills mites of the genus Sarcoptes. Wikipedia:Scabicide chebi_ontology scabicides CHEBI:73333 scabicide A mancude heterobicyclic organic group consisting of a benzene ring fused to a pyrrole ring. 0 C8N 110.09230 110.00307 C1(=C(C(=C2C(=C1*)N(C(=C2*)*)*)*)*)* chebi_ontology CHEBI:73398 indole skeleton An antagonist that binds to and deactivates cannabinoid receptors. Wikipedia:Cannabinoid_receptor chebi_ontology cannabinoid receptor antagonists CHEBI:73413 cannabinoid receptor antagonist An antagonist that binds to and deactivates type 1 cannabinoid receptors. PMID:22463610 Wikipedia:Cannabinoid_receptor_type_1 CB1 receptor antagonist chebi_ontology CB1 receptor antagonists CB1R antagonist CB1R antagonists cannabinoid receptor type 1 antagonist cannabinoid receptor type 1 antagonists type 1 cannabinoid receptor antagonist type 1 cannabinoid receptor antagonists CHEBI:73416 CB1 receptor antagonist Any organic molecule containing a C#C bond. 0 C2R2 24.021 24.00000 [*]C#C[*] chebi_ontology C#C containing compound C#C containing compounds C#C-containing compound C#C-containing compounds acetylenic compounds CHEBI:73474 acetylenic compound A bicyclic organic group that contains both carbon and hetero atoms. chebi_ontology organic heterobicyclic rings CHEBI:73541 organic heterobicyclic ring An L-alpha-amino acid which is biosynthesised from erythrose 4-phosphate and phosphoenolpyruvate (i.e. phenylalanine, tyrosine, and tryptophan). A closed class. chebi_ontology erythrose 4-phosphate and phosphoenolpyruvate family amino acid erythrose 4-phosphate and phosphoenolpyruvate family amino acids erythrose 4-phosphate family amino acid erythrose 4-phosphate family amino acids erythrose 4-phosphate/phosphoenolpyruvate family amino acids phosphoenolpyruvate family amino acid phosphoenolpyruvate family amino acids CHEBI:73690 erythrose 4-phosphate/phosphoenolpyruvate family amino acid An EC 1.17.* (oxidoreductase acting on CH or CH2) inhibitor that inhibits the action of ribonucleoside-diphosphate reductase (EC 1.17.4.1). Wikipedia:Ribonucleoside-diphosphate_reductase chebi_ontology 2'-deoxyribonucleoside-diphosphate:thioredoxin-disulfide 2'-oxidoreductase inhibitor 2'-deoxyribonucleoside-diphosphate:thioredoxin-disulfide 2'-oxidoreductase inhibitors ADP reductase inhibitor ADP reductase inhibitors CDP reductase inhibitor CDP reductase inhibitors EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitors EC 1.17.4.1 inhibitor EC 1.17.4.1 inhibitors RR inhibitor RR inhibitors UDP reductase inhibitor UDP reductase inhibitors nucleoside diphosphate reductase inhibitor nucleoside diphosphate reductase inhibitors ribonucleoside diphosphate reductase inhibitor ribonucleoside diphosphate reductase inhibitors ribonucleoside-diphosphate reductase (EC 1.17.4.1) inhibitor ribonucleoside-diphosphate reductase (EC 1.17.4.1) inhibitors ribonucleoside-diphosphate reductase inhibitor ribonucleoside-diphosphate reductase inhibitors ribonucleotide diphosphate reductase inhibitor ribonucleotide diphosphate reductase inhibitors ribonucleotide reductase inhibitor ribonucleotide reductase inhibitors CHEBI:74213 EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor A lactam in which the amide bond is contained within a five-membered ring, which includes the amide nitrogen and the carbonyl carbon. chebi_ontology gamma-lactams CHEBI:74222 gamma-lactam A pyrrolidinone in which the oxo group is at position 2 of the pyrrolidine ring. 0 C4NOR7 78.04890 77.99799 [*]N1C(=O)C([*])([*])C([*])([*])C1([*])[*] chebi_ontology 2-pyrrolidinones 2-pyrrolidones pyrrolidine-2-ones CHEBI:74223 pyrrolidin-2-ones A D-alpha-amino acid zwitterion that is D-asparagine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. 0 C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1 DCXYFEDJOCDNAF-UWTATZPHSA-N 132.11790 132.05349 NC(=O)C[C@@H]([NH3+])C([O-])=O (2R)-4-amino-2-azaniumyl-4-oxobutanoate chebi_ontology (2R)-4-amino-2-ammonio-4-oxobutanoate D-asparagine CHEBI:74337 D-asparagine zwitterion A D-alpha-amino acid zwitterion that is D-valine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. 0 C5H11NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 KZSNJWFQEVHDMF-SCSAIBSYSA-N 117.14630 117.07898 CC(C)[C@@H]([NH3+])C([O-])=O MetaCyc:CPD-3642 (2R)-2-ammonio-3-methylbutanoate chebi_ontology D-valine CHEBI:74338 D-valine zwitterion Any substance which is used to reduce or control weight. Wikipedia:Anti-obesity chebi_ontology anti-obesity agents anti-obestic agent anti-obestic agents CHEBI:74518 anti-obesity agent A role borne by a molecule that acts to counteract or neutralize the deleterious effects of paracetamol (acetaminophen). PMID:16354242 PMID:16573399 PMID:16575097 PMID:22348679 PMID:22352734 PMID:22353666 PMID:22835053 PMID:22998987 PMID:7112203 chebi_ontology Tylenol poisoning antidote Tylenol poisoning antidotes acetaminophen poisoning antidote acetaminophen poisoning antidotes antidote to Tylenol poisoning antidote to acetaminophen poisoning antidotes to Tylenol poisoning antidotes to acetaminophen poisoning antidotes to paracetamol poisoning paracetamol poisoning antidote paracetamol poisoning antidotes CHEBI:74529 antidote to paracetamol poisoning Any steroid lactone that is a C23 steroid with a five-membered lactone ring at C-17 and its substituted derivatives. They form the aglycone constituents of cardiac glycosides. chebi_ontology CHEBI:74634 cardenolides A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions. Wikipedia:Astringent chebi_ontology adstringent adstringents astringents CHEBI:74783 astringent Any organic heterobicyclic compound containing ortho-fused furan and pyran rings. chebi_ontology furopyrans CHEBI:74927 furopyran An aryl sulfide that is used (as its mesylate salt) for treatment of HIV and also exhibits some anticancer properties. https://www.drugbank.ca/drugs/DB00220 0 C32H45N3O4S InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 QAGYKUNXZHXKMR-HKWSIXNMSA-N 567.78200 567.31308 Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C CAS:159989-64-7 DrugBank:DB00220 Drug_Central:1893 HMDB:HMDB0014365 KEGG:C07257 KEGG:D08259 LINCS:LSM-5819 PDBeChem:1UN PMID:23109184 PMID:23386514 PMID:23454896 PMID:23647753 PMID:23872785 PMID:23916134 PMID:24194293 PMID:24418752 PMID:24483157 PMID:24498124 PMID:24574416 PMID:24596143 PMID:24719428 Reaxys:7419619 Wikipedia:Nelfinavir (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide chebi_ontology nelfinavir CHEBI:7496 nelfinavir A methanesulfonate (mesylate) salt prepared from equimolar amounts of nelfinavir and methanesulfonic acid. It is used for treatment of HIV and also exhibits some anticancer properties. PMID: 32374457 0 C32H45N3O4S.CH4O3S C33H49N3O7S2 InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1 NQHXCOAXSHGTIA-SKXNDZRYSA-N 663.88800 663.30119 CS(O)(=O)=O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C CAS:159989-65-8 DrugBank:DB00220 KEGG:C08091 KEGG:D00899 PMID:10452644 PMID:10698844 PMID:11106345 PMID:16189129 PMID:16545536 PMID:17046010 PMID:18430402 PMID:19443141 PMID:19660105 PMID:20399586 PMID:21392920 PMID:23385634 PMID:9397180 PMID:9607830 Reaxys:7407090 Wikipedia:Nelfinavir (3S,4aS,8aS)-3-(tert-butylcarbamoyl)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinolinium methanesulfonate (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide methanesulfonate chebi_ontology Nelfinavir mesilate Viracept nelfinavir mesylate CHEBI:7497 nelfinavir mesylate 7299 A broad-spectrum highly toxic antibiotic or mixture of antibiotics produced by a streptomyces (Streptomyces fradiae) and used medically especially to treat local infections. KEGG COMPOUND:C00384 Neomycin CHEBI:7507 Neomycin neomycin Any compound that inhibits one or more steps in the pathway leading to the synthesis of ergosterol. PMID:12604527 PMID:19835945 chebi_ontology ergosterol biosynthesis inhibitors CHEBI:75282 ergosterol biosynthesis inhibitor An EC 1.11.* (oxidoreductase acting on peroxide as donors) inhibitor that interferes with the action of any of the peroxidases (EC 1.11.1.*). Wikipedia:Peroxidases chebi_ontology EC 1.11.1 inhibitor EC 1.11.1 inhibitors EC 1.11.1.* (peroxidase) inhibitor EC 1.11.1.* (peroxidase) inhibitors EC 1.11.1.* (peroxidases) inhibitors EC 1.11.1.* inhibitor EC 1.11.1.* inhibitors inhibitor of peroxidases inhibitors of peroxidases peroxidases inhibitors CHEBI:75381 EC 1.11.1.* (peroxidases) inhibitor A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-chlorosalicylic acid with the amino group of 2-chloro-4-nitroaniline. It is an oral anthelmintic drug approved for use against tapeworm infections. PMID: 32366720; PMID: 32361588 0 C13H8Cl2N2O4 InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) RJMUSRYZPJIFPJ-UHFFFAOYSA-N 327.120 325.98611 OC1=CC=C(Cl)C=C1C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O CHEBI:92630 CAS:50-65-7 Chemspider:4322 DrugBank:DB06803 Drug_Central:1912 HMDB:HMDB0015679 KEGG:D00436 LINCS:LSM-2787 PMCID:PMC8308039 PMCID:PMC8508655 PMID:24900231 PMID:33325188 PMID:33772737 PMID:33855343 PMID:33860549 PMID:33870260 PMID:34038481 PMID:34209118 PMID:34332199 PMID:34386088 PMID:34429248 PMID:34482191 PMID:34483712 PMID:34512959 PMID:34517104 PMID:34572856 PMID:34638761 PPDB:1929 Pesticides:niclosamide Reaxys:2820605 VSDB:1929 Wikipedia:Niclosamide 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide chebi_ontology 2',5-dichloro-2-hydroxy-4'-nitrobenzanilide 2',5-dichloro-4'-nitrosalicylanilide 2-chloro-4-nitrophenylamide-6-chlorosalicylic acid 2-hydroxy-5-chloro-N-(2-chloro-4-nitrophenyl)benzamide 5-chloro-2'-chloro-4'-nitrosalicylanilide 5-chloro-N-(2'-chloro-4'-nitrophenyl)salicylamide Atenase B 2353 BAY 2353 Bayer 2353 Bayer 73 Bayluscide Cestocid Devermin Devermine Fedal-Telmin Fenasal HL 2447 Helmiantin Iomesan Lintex Mansonil Mato N-(2'-chloro-4'-nitrophenyl)-5-chlorosalicylamide N-(2-chloro-4-nitrophenyl)-5-chlorosalicylamide Nasemo Niclocide Phenasal Radeverm Sagimid Sulqui Tredemine Utosamide Vermitid Vermitin WR 46234 Yomesan Zestocarp clonitralide niclosamida niclosamide niclosamidum CHEBI:7553 niclosamide A ligase inhibitor that interferes with the action of a C-N bond-forming ligase (EC 6.3.*.*). chebi_ontology C--N bond-forming ligase inhibitor C--N bond-forming ligase inhibitors C-N bond-forming ligase (EC 6.3.*) inhibitor C-N bond-forming ligase (EC 6.3.*) inhibitors C-N bond-forming ligase inhibitor C-N bond-forming ligase inhibitors EC 6.3.* (C-N bond-forming ligase) inhibitorS EC 6.3.* inhibitor EC 6.3.* inhibitors EC 6.3.*.* inhibitor EC 6.3.*.* inhibitors CHEBI:75600 EC 6.3.* (C-N bond-forming ligase) inhibitor Any enzyme inhibitor that interferes with the action of a ligase (EC 6.*.*.*). Ligases are enzymes that catalyse the joining of two molecules with concomitant hydrolysis of the diphosphate bond in ATP or a similar triphosphate. Wikipedia:Ligase chebi_ontology EC 6.* (ligase) inhibitors EC 6.* inhibitor EC 6.* inhibitors EC 6.*.*.* inhibitor EC 6.*.*.* inhibitors ligase inhibitor ligase inhibitors CHEBI:75603 EC 6.* (ligase) inhibitor A carboxamide that is a hydroxamic acid in which the hydrogen of the hydroxy group is replaced by an organyl group. 0 CHNO2R2 59.02410 59.00073 [*]C(=O)NO[*] chebi_ontology RC(O)NHOR' RCONHOR' hydroxamate ester hydroxamate esters hydroxamic acid esters CHEBI:75606 hydroxamic acid ester true Any metabolite produced during a metabolic reaction in eukaryotes, the taxon that include members of the fungi, plantae and animalia kingdoms. chebi_ontology eukaryotic metabolites CHEBI:75763 eukaryotic metabolite Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals. CHEBI:77721 CHEBI:77743 chebi_ontology animal metabolites CHEBI:75767 animal metabolite Any animal metabolite produced during a metabolic reaction in mammals. CHEBI:77464 CHEBI:77744 chebi_ontology mammalian metabolites CHEBI:75768 mammalian metabolite Any member of the group of eight water-soluble vitamins originally thought to be a single compound (vitamin B) that play important roles in cell metabolism. The group comprises of vitamin B1, B2, B3, B5, B6, B7, B9, and B12 (Around 20 other compounds were once thought to be B vitamins but are no longer classified as such). MetaCyc:B-vitamins PMID:22743781 PMID:23093174 PMID:23238962 PMID:23449527 PMID:23462586 PMID:23690582 Wikipedia:B_vitamin chebi_ontology B vitamins B-group vitamin B-group vitamins vitamin B CHEBI:75769 B vitamin Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). chebi_ontology Mus musculus metabolite Mus musculus metabolites mouse metabolites CHEBI:75771 mouse metabolite Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae). CHEBI:76949 CHEBI:76951 chebi_ontology S. cerevisiae metabolite S. cerevisiae metabolites S. cerevisiae secondary metabolite S. cerevisiae secondary metabolites Saccharomyces cerevisiae metabolites Saccharomyces cerevisiae secondary metabolites baker's yeast metabolite baker's yeast metabolites baker's yeast secondary metabolite baker's yeast secondary metabolites CHEBI:75772 Saccharomyces cerevisiae metabolite Any metabolite produced during a metabolic reaction in prokaryotes, the taxon that include members of domains such as the bacteria and archaea. chebi_ontology prokaryotic metabolites CHEBI:75787 prokaryotic metabolite A carboxamide resulting from the formal condensation of a carboxylic acid with the nitrogen of an indole. chebi_ontology 1-acylindole 1-acylindoles 1-carboacylindole 1-carboacylindoles N-acylindoles N-carboacylindole N-carboacylindoles CHEBI:75884 N-acylindole A pyranone based on the structure of 2H-pyran-2-one and its substituted derivatives. chebi_ontology 2-oxo-2H-pyrans 2-pyrones 2H-pyran-2-ones alpha-pyrones pyran-2-ones CHEBI:75885 2-pyranones