Summary

IMPPAT Phytochemical identifier: IMPHY014461

Phytochemical name: (6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione

Synonymous chemical names:
olean-12-ene-3,11-dione

External chemical identifiers:
CID:71307372

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Chemical structure information

SMILES:
O=C1C=C2[C@H]3CC(C)(C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)C(C1CC2)(C)C)C)C

InChI:
InChI=1S/C30H46O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22,24H,9-16,18H2,1-8H3/t20-,22?,24-,27-,28+,29-,30-/m1/s1

InChIKey:
XQIVDOSRZQSWFL-JRIKAJAYSA-N

DeepSMILES:
O=CC=C[C@H]CCC)C)CC[C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CCC=O)CC6CC%10)))C)C)))))))C))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CC(=O)C23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCC5CCCCC5C4CC(O)C23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCC5CCCCC5C4CC(C)C23)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: 3.236

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Chemical structure download