Summary

IMPPAT Phytochemical identifier: IMPHY007661

Phytochemical name: (4R)-2beta,3beta,23-trihydroxy-oleana-5,12-dien-28-oic acid

Synonymous chemical names:
bassic acid

External chemical identifiers:
CID:73242191, ZINC:ZINC000169636603

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Chemical structure information

SMILES:
OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@@]2(C1=CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C

InChI:
InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,9,19-20,22-23,31-33H,8,10-17H2,1-6H3,(H,34,35)/t19-,20-,22-,23-,26+,27-,28+,29+,30-/m0/s1

InChIKey:
FJGGNIPUSLFYJJ-NIOQJKBVSA-N

DeepSMILES:
OC[C@]C)[C@@H]O)[C@@H]O)C[C@@]C6=CC[C@@][C@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CC=C3C4CCCCC4CCC3C2C1

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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.286

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Chemical structure download