Summary

IMPPAT Phytochemical identifier: IMPHY005036

Phytochemical name: 4-Methoxycoumarin

Synonymous chemical names:
4 methoxycoumarin

External chemical identifiers:
CID:529426, ChEMBL:CHEMBL452360, ZINC:ZINC000000057913, SureChEMBL:SCHEMBL1627582, MolPort-001-766-617

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Chemical structure information

SMILES:
COc1cc(=O)oc2c1cccc2

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

InChIKey:
MLCMXDYMSAZNPC-UHFFFAOYSA-N

DeepSMILES:
COccc=O)occ6cccc6

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: 0.362

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Chemical structure download