Summary

IMPPAT Phytochemical identifier: IMPHY010755

Phytochemical name: 3-Ketooleanane

Synonymous chemical names:
3-ketooleanane

Chemical structure information

SMILES:
O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C

InChI:
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h20-23H,9-19H2,1-8H3/t20-,21+,22+,23-,27-,28+,29-,30-/m1/s1

InChIKey:
VMCQTVSSRUGULX-GGJCZWKKSA-N

DeepSMILES:
O=CCC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C)))))C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)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: 2.883

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Chemical structure download