Summary

IMPPAT Phytochemical identifier: IMPHY003827

Phytochemical name: (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

Synonymous chemical names:
bryonolic acid, bryonolic acid (3 beta-hydroxy-d_c-friedoolean-8-en-29-oic acid)

External chemical identifiers:
CID:159970, ChEBI:65846, ZINC:ZINC000031460151, FDASRS:J7YR6A878I, SureChEMBL:SCHEMBL1404433

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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)C

InChI:
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/s1

InChIKey:
BHVJSLPLFOAMEV-UHIFYLTQSA-N

DeepSMILES:
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)))))))))C

Functional groups:
CC(=O)O, CC(C)=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire 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

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Chemical structure download