Bryonolic acid

Bryonolic acid
Compound Structure:
Synonyms: Bryonolic acid;20-epi-Bryonolic acid;24480-45-3;(2s,4as,6as,8ar,10s,12as,14as,14br)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylic acid;J7YR6A878I
Compound ID: NMPC-688
PubChem ID:

159970
Molecular Formula: C30H48O3
Canonical SMILES: CC1(C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
InChIKey: BHVJSLPLFOAMEV-UHIFYLTQSA-N
About the compound:

20-epi-bryonolic acid is a pentacyclic triterpenoid of D:C-friedooleanane-type triterpenoids isolated from the stems of Lagenaria siceraria and roots of Coriaria intermedia and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid.
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

456.7 g/mol

XLogP3-AA

7.2

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

3

Rotatable Bond Count

1

Exact Mass

456.36034539 g/mol

Monoisotopic Mass

456.36034539 g/mol

Topological Polar Surface Area

57.5Ų

Heavy Atom Count

33

Formal Charge

0

Complexity

902

Isotope Atom Count

0

Defined Atom Stereocenter Count

8

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Source: PubChem
Source Species: Luffa cylindrica
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