Summary

IMPPAT Phytochemical identifier: IMPHY007959

Phytochemical name: Hopenone I

Synonymous chemical names:
hopenone i

External chemical identifiers:
CID:21603525, ZINC:ZINC000255260913

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Chemical structure information

SMILES:
CC(C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C

InChI:
InChI=1S/C30H48O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h19,22-24H,9-18H2,1-8H3/t22-,23+,24+,27-,28-,29+,30+/m0/s1

InChIKey:
QIPITLICOVJMDG-KCFNGDSUSA-N

DeepSMILES:
CCC=CCC[C@@][C@@H][C@]6CC9))C))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))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(CCC3C2CCC2C4CCC=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: Prenol lipids

ClassyFire Subclass: Hopanoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Hopane and Moretane triterpenoids

NP-Likeness score: 2.821

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Chemical structure download