Summary
IMPPAT Phytochemical identifier: IMPHY005794
Phytochemical name: Bryonolic acid
Synonymous chemical names:20-epibryonolic acid
External chemical identifiers:CID:472768, ChEMBL:CHEMBL482596, ChEBI:172017, ZINC:ZINC000032024272, MolPort-035-706-317
Chemical structure information
SMILES:
O[C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)CInChI:
InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27+,28+,29+,30-/m0/s1InChIKey:
BHVJSLPLFOAMEV-FPLINDMSSA-NDeepSMILES:
O[C@H]CC[C@][C@H]C6C)C))CCC=C6CC[C@@][C@]6C)CC[C@@][C@H]6C[C@@]C)CC6))C=O)O)))))C)))))C)))))))))CFunctional groups:
CC(=O)O, CC(C)=C(C)C, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organic oxygen compoundsClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Alcohols and polyols
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Multiflorane triterpenoids
NP-Likeness score: 3.192
Chemical structure download
