Summary

IMPPAT Phytochemical identifier: IMPHY006482

Phytochemical name: 31-Norcycloartanol acetate

Synonymous chemical names:
31-norcycloartanol

External chemical identifiers:
CID:6427333

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Chemical structure information

SMILES:
CC(CCCC(C1CCC2C1(C)CCC13C2CC[C@@H]2C3(C1)CCC(C2(C)C)OC(=O)C)C)C

InChI:
InChI=1S/C31H52O2/c1-20(2)9-8-10-21(3)23-11-12-24-25-13-14-26-28(5,6)27(33-22(4)32)15-16-31(26)19-30(25,31)18-17-29(23,24)7/h20-21,23-27H,8-19H2,1-7H3/t21?,23?,24?,25?,26-,27?,29?,30?,31?/m0/s1

InChIKey:
OQKCUVXEGARQNX-KHFSBCPJSA-N

DeepSMILES:
CCCCCCCCCCC5C)CCCC6CC[C@@H]C6C7)CCCC6C)C))OC=O)C)))))))))))))))))))C)))))C

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph/Node level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

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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: Steroids, Triterpenoids

NP Classifier Class: Cholestane steroids, Cycloartane triterpenoids

NP-Likeness score: 2.872

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Chemical structure download