Summary

IMPPAT Phytochemical identifier: IMPHY011971

Phytochemical name: 2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid

Synonymous chemical names:
2-alpha,3-alpha-dihydroxy-olean-12-en-28-oic-acid, 2alpha,3alpha-dihydroxyolean-12-en-28-oic acid, 2alpha,3alpha-dihydroxyolean-l2-en-28-oic acid

External chemical identifiers:
CID:179482, SureChEMBL:SCHEMBL5797458

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Chemical structure information

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

InChI:
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21?,22-,23-,27+,28-,29-,30+/m1/s1

InChIKey:
MDZKJHQSJHYOHJ-LJJNEPIXSA-N

DeepSMILES:
O[C@@H]C[C@@]C)CC[C@@H]6O))C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCC)C)CC6)))))C=O)O))))))))))C

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: 3.304

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Chemical structure download