Summary

IMPPAT Phytochemical identifier: IMPHY004565

Phytochemical name: Coumestrol

Synonymous chemical names:
coumesterol, coumestrol, cumestrol

External chemical identifiers:
CID:5281707, ChEMBL:CHEMBL30707, ChEBI:3908, ZINC:ZINC000000001219, FDASRS:V7NW98OB34, SureChEMBL:SCHEMBL22012, MolPort-003-846-031

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Chemical structure information

SMILES:
Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O

InChI:
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H

InChIKey:
ZZIALNLLNHEQPJ-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)oc=O)cc6occ5cccc6)O

Functional groups:
c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2oc3ccccc3c12

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3CCCCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CCCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Coumestans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumestan

NP-Likeness score: 1.043

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Chemical structure download