Summary

IMPPAT Phytochemical identifier: IMPHY000805

Phytochemical name: Cimicifugin

Synonymous chemical names:
cimicifugin

External chemical identifiers:
CID:45048779

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Chemical structure information

SMILES:
CC1CC2(CO[C@]3(C1C1(C)CCC45C(C1(C3O)C)CCC1C5(C4)CCC(C1(C)C)O)O2)C(C)C

InChI:
InChI=1S/C30H48O4/c1-17(2)29-14-18(3)22-25(6)12-13-28-15-27(28)11-10-21(31)24(4,5)19(27)8-9-20(28)26(25,7)23(32)30(22,34-29)33-16-29/h17-23,31-32H,8-16H2,1-7H3/t18?,19?,20?,21?,22?,23?,25?,26?,27?,28?,29?,30-/m1/s1

InChIKey:
SUGCQRXFUUJLDY-OPJGURERSA-N

DeepSMILES:
CCCCCO[C@]C7CC)CCCCC6C9O))C))CCCC6C7)CCCC6C)C))O))))))))))))))O5))))CC)C

Functional groups:
CO, C[C@@]1(C)OCCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC23CC24CCC2C(CC56OCC(CCC25)O6)C4CCC3C1

Scaffold Graph/Node level:
C1CCC23CC24CCC2C(CC56OCC(CCC25)O6)C4CCC3C1

Scaffold Graph level:
C1CCC23CC24CCC2C(CC56CCC(CCC25)C6)C4CCC3C1

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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: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 2.958

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Chemical structure download