Summary

IMPPAT Phytochemical identifier: IMPHY014162

Phytochemical name: 1alpha,2alpha,3beta,24-Tetrahydroxyolean-12-en-28-oic acid

Synonymous chemical names:
1alpha,2alpha,3beta,24-tetrahydroxyolean-12-en-28-oic acid

External chemical identifiers:
CID:10255578, ZINC:ZINC000139361131

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Chemical structure information

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

InChI:
InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-28(27,5)10-9-19-26(3,16-31)22(33)21(32)23(34)29(19,20)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22-,23-,26+,27+,28+,29-,30-/m0/s1

InChIKey:
YOGUTEYZFFDORB-SODZDWKISA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

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: 3.248

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Chemical structure download