Summary

IMPPAT Phytochemical identifier: IMPHY004652

Phytochemical name: 8-Methoxycoumarin

Synonymous chemical names:
8-methoxycoumarin, 8-ome coumarin

External chemical identifiers:
CID:520130, ChEMBL:CHEMBL503184, ZINC:ZINC000002566047, FDASRS:W3OIY9A2QE, SureChEMBL:SCHEMBL2635928, MolPort-000-880-871

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Chemical structure information

SMILES:
COc1cccc2c1oc(=O)cc2

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

InChIKey:
ODRDTKMYQDXVGG-UHFFFAOYSA-N

DeepSMILES:
COcccccc6oc=O)cc6

Functional groups:
c=O, cOC, coc

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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: 0.475

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Chemical structure download