Summary

IMPPAT Phytochemical identifier: IMPHY000932

Phytochemical name: 3'-Methoxycoumestrol

Synonymous chemical names:
3'-methoxycoumestrol

External chemical identifiers:
CID:44151023, ChEBI:174832, SureChEMBL:SCHEMBL5918258, MolPort-028-610-041

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Chemical structure information

SMILES:
COc1cc2c(cc1O)oc1c2c(=O)oc2c1ccc(c2)O

InChI:
InChI=1S/C16H10O6/c1-20-13-5-9-12(6-10(13)18)21-15-8-3-2-7(17)4-11(8)22-16(19)14(9)15/h2-6,17-18H,1H3

InChIKey:
MQORJFLPGOCLDS-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O)))occ5c=O)occ6cccc6)O

Functional groups:
c=O, cO, cOC, 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: 1.308

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Chemical structure download