Summary

IMPPAT Phytochemical identifier: IMPHY007799

Phytochemical name: Cyclobalanone

Synonymous chemical names:
cyclobalanone

External chemical identifiers:
CID:101306798, ZINC:ZINC000255264806

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Chemical structure information

SMILES:
C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)CCC(C(=C)C)(C)C

InChI:
InChI=1S/C32H52O/c1-21(2)27(4,5)15-12-22(3)23-13-16-30(9)25-11-10-24-28(6,7)26(33)14-17-31(24)20-32(25,31)19-18-29(23,30)8/h22-25H,1,10-20H2,2-9H3/t22-,23-,24+,25+,29-,30+,31-,32+/m1/s1

InChIKey:
SLFMBUBDOYEWDU-KUYUIBDTSA-N

DeepSMILES:
C[C@@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)C6C)C))))))))))))))C)))))CCCC=C)C))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC23CC24CCC2CCCC2C4CCC3C1

Scaffold Graph/Node level:
OC1CCC23CC24CCC2CCCC2C4CCC3C1

Scaffold Graph level:
CC1CCC23CC24CCC2CCCC2C4CCC3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Cycloartanols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 2.963

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Chemical structure download