Summary

IMPPAT Phytochemical identifier: IMPHY000967

Phytochemical name: Cimifugin

Synonymous chemical names:
cimifugin

External chemical identifiers:
CID:441960, ChEBI:3701, ZINC:ZINC000004097841, MolPort-005-945-307

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Chemical structure information

SMILES:
COc1c2C[C@H](Oc2cc2c1c(=O)cc(o2)CO)C(O)(C)C

InChI:
InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1

InChIKey:
ATDBDSBKYKMRGZ-ZDUSSCGKSA-N

DeepSMILES:
COccC[C@H]Oc5ccc9c=O)cco6)CO))))))))))CO)C)C

Functional groups:
CO, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2cc3c(cc12)CCO3

Scaffold Graph/Node level:
OC1CCOC2CC3OCCC3CC12

Scaffold Graph level:
CC1CCCC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 2.647

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Chemical structure download