Summary

IMPPAT Phytochemical identifier: IMPHY002480

Phytochemical name: 24-Hydroxyolean-12-en-3-one

Synonymous chemical names:
24-hydroxyolean-12-en-3-one, 24hydroxy olean-12-en-3-one

External chemical identifiers:
CID:101586331, ZINC:ZINC000238736446

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Chemical structure information

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

InChI:
InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-23,31H,9-19H2,1-7H3/t21-,22+,23+,26+,27-,28+,29+,30+/m0/s1

InChIKey:
JXUQUCLOTAGUSN-ZDUZCSNSSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

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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: 3.428

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Chemical structure download