Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005265

Phytochemical name: Cyclosadol

Synonymous chemical names:
cyclosadol, Cyclosadol

External chemical identifiers:
CID:CID_12312851

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Chemical structure information

SMILES:
C/C(=C\CC(C1CCC2(C1(C)CCC13C2CCC2C3(C1)CCC(C2(C)C)O)C)C)/C(C)C

InChI:
InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h9,20,22-26,32H,10-19H2,1-8H3/b21-9+

InChIKey:
BTLJUKNIXFTSMI-ZVBGSRNCSA-N

DeepSMILES:
C/C=C\CCCCCCC5C)CCCC6CCCC6C7)CCCC6C)C))O)))))))))))))C)))))C))))/CC)C

Functional groups:
C/C=C(\C)C, CO

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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: 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: 3.186

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Chemical structure download