Summary

IMPPAT Phytochemical identifier: IMPHY007960

Phytochemical name: Hopenone II

Synonymous chemical names:
hopenone ii

External chemical identifiers:
CID:101277259

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Chemical structure information

SMILES:
CC([C@H]1CCC2=C3[C@](CC[C@]12C)(C)[C@]1(C)CC[C@@H]2[C@]([C@H]1CC3)(C)CCC(=O)C2(C)C)C

InChI:
InChI=1S/C30H48O/c1-19(2)20-9-10-21-22-11-12-24-28(6)15-14-25(31)26(3,4)23(28)13-16-30(24,8)29(22,7)18-17-27(20,21)5/h19-20,23-24H,9-18H2,1-8H3/t20-,23+,24-,27-,28+,29-,30-/m1/s1

InChIKey:
XAKUWRNEOJQHNR-FOVRAHSFSA-N

DeepSMILES:
CC[C@H]CCC=C[C@]CC[C@]96C))))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CCC=O)C6C)C))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC5CCCC5=C4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Hopane and Moretane triterpenoids, Neohopane triterpenoids

NP-Likeness score: 3.087

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Chemical structure download