Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008286

Phytochemical name: 7,3'-Dihydroxy-5,4'-dimethoxy-4-phenylcoumarin

Synonymous chemical names:
seshadrin, Seshadrin

External chemical identifiers:
CID:CID_10358251, ZINC:ZINC000013340162

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Chemical structure information

SMILES:
COc1cc(O)cc2c1c(cc(=O)o2)c1ccc(c(c1)O)OC

InChI:
InChI=1S/C17H14O6/c1-21-13-4-3-9(5-12(13)19)11-8-16(20)23-15-7-10(18)6-14(22-2)17(11)15/h3-8,18-19H,1-2H3

InChIKey:
XPCAYUFAARQBKK-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6ccc=O)o6)))cccccc6)O))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)c2ccccc2o1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Neoflavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Neoflavonoids

NP-Likeness score: 0.995

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Chemical structure download