Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001479

Phytochemical name: 7-Methoxycoumarin

Synonymous chemical names:
herniarine, hernarin, 7-methoxycoumarin (ayapanin), 7-methoxycoumarin, herniarin, 7-methoxy derivative of chroman, ayapanin, herniarin (7-methoxy-2h-chromen-2-one),

External chemical identifiers:
CID:CID_10748, ChEMBL:CHEMBL49732, ChEBI:CHEBI:5679, ZINC:ZINC000000391177, FDASRS:DGK72G008A, SureChEMBL:SCHEMBL61221, MolPort-000-881-224

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Chemical structure information

SMILES:
COc1ccc2c(c1)oc(=O)cc2

InChI:
InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3

InChIKey:
LIIALPBMIOVAHH-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)oc=O)cc6

Functional groups:
coc, cOC, c=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.409

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Chemical structure download