Summary

IMPPAT Phytochemical identifier: IMPHY011259

Phytochemical name: 9-Hydroxy-6-oxo-6H-[1]benzofuro[3,2-c][1]benzopyran-3-yl beta-D-glucopyranoside

Synonymous chemical names:
coumestrin, coumestrin(glycoside of coumestrol)

External chemical identifiers:
CID:45356238, ZINC:ZINC000059729540

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2c3oc3c2ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2/t14-,16-,17+,18-,21-/m1/s1

InChIKey:
JSKGNHCHUPJTOQ-YUZRNDJPSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6)oc=O)cc6occ5cccc6)O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cO, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cc(OC3CCCCO3)ccc2c2oc3ccccc3c12

Scaffold Graph/Node level:
OC1OC2CC(OC3CCCCO3)CCC2C2OC3CCCCC3C12

Scaffold Graph level:
CC1CC2CC(CC3CCCCC3)CCC2C2CC3CCCCC3C12

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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: 1.747

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Chemical structure download