The NuBBE biochemical knowledge graph vocabulary.
NuBBE: The NuBBE DB Ontology
The value of the mapping.
biological activity
The logP value of a compound, which is the logarithm of its partition coefficient between n-octanol and water log(c_octanol/c_water).
logP coeficient
The NUBBE unique identifier code of the Chemical Compound.
code
The name of the site where the sample was collected.
collection site
The name living specie where the molecule is reported to be found.
collection specie
The type of the collection.
collection type
The doi of the document from which the information was extracted.
doi
The mass of the molecule.
molecular mass
The volume occupied by one mole of it at a given temperature and pressure.
molecular volume
The monoisotropic mass of the molecule.
monoisotropic mass
The value (numerical or not) of a mesurement.
number of H-bond acceptors
number of H-bond donors
Number of violations of Lipinski's rule of five, also known as Pfizer's rule of five or simply the rule of five (RO5), is a rule of thumb to evaluate druglikeness or determine if a chemical compound with a certain pharmacological or biological activity has chemical properties and physical properties that would make it a likely orally active drug in humans.
number of Lipiski violations
A rotatable bond is defined as any single non-ring bond, attached to a non-terminal, non-hydrogen atom.
number of rotable bonds
The SMILE representation of the Chemical Compound.
smile
The topological polar surface area (TPSA) of a molecule is defined as the surface sum over all polar atoms or molecules, primarily oxygen and nitrogen, also including their attached hydrogen atoms.
topological polar surface area (TPSA)
A Acridine Alkaloid Or Acridone.
Acridine Alkaloid Or Acridone
A Alkaloids.
Alkaloids
A Aminoacid.
Aminoacid
A Aminoacid or Peptide.
Aminoacid or Peptide
A Anthocyanidin.
Anthocyanidin
A Aromatic Acid.
Aromatic Acid
A Aromatic Derivative.
Aromatic Derivative
A Aromatic Polyketide.
Aromatic Polyketide
A Benzofuranoid.
Benzofuranoid
A Benzophenone Derivative.
Benzophenone Derivative
A Biflavonoid.
Biflavonoid
A Carbohydrate.
Carbohydrate
A Chalcones.
Chalcones
A Chemical Compound.
Chemical Compound
A Chemical Substance.
Chemical Substance
A Chromane.
Chromane
A Chromanone.
Chromanone
A Chromene.
Chromene
A Chromone.
Chromone
A Coumarin.
Coumarin
A Diterpenoid.
Diterpenoid
A Flavanol.
Flavanol
A Flavanone.
Flavanone
A Flavone.
Flavone
A Flavonoid.
Flavonoid
A Flavonol.
Flavonol
A Hemiterpenoid.
Hemiterpenoid
A Hydrolysable Tannin.
Hydrolysable Tannin
A Imidazole Alkaloid.
Imidazole Alkaloid
A Indole Alkaloid.
Indole Alkaloid
A Iridoid.
Iridoid
A Isoflavonoid.
Isoflavonoid
A Lignoid.
Lignoid
A Linear Polyketide.
Linear Polyketide
A Lipid.
Lipid
A Meroterpenoid.
Meroterpenoid
A Monoterpenoid.
Monoterpenoid
A Peptide.
Peptide
A Phenylpropanoids.
Phenylpropanoids
A Piperidine Alkaloid.
Piperidine Alkaloid
A Polyketides.
Polyketides
A Pyridine Alkaloid.
Pyridine Alkaloid
A Pyrrolidine Alkaloid.
Pyrrolidine Alkaloid
A Quinazoline Alkaloid.
Quinazoline Alkaloid
A Quinoline Alkaloid.
Quinoline Alkaloid
A Quinolizidine Alkaloid.
Quinolizidine Alkaloid
A Sesquiterpenoid.
Sesquiterpenoid
A Steroids.
Steroids
A Stilbene.
Stilbene
A Styryl Pyrone.
Styryl Pyrone
A Terpene.
Terpene
A Tetrahydroisoquinoline Alkaloid.
Tetrahydroisoquinoline Alkaloid
A Triterpenoid.
Triterpenoid
A Xanthone.
Xanthone
A Β-Lactam.
Β-Lactam
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