Summary

IMPPAT Phytochemical identifier: IMPHY007247

Phytochemical name: Isocoumarin

Synonymous chemical names:
isocoumarin

External chemical identifiers:
CID:68108, ChEMBL:CHEMBL457811, ChEBI:38759, ZINC:ZINC000001846628, FDASRS:SR89982S3E, SureChEMBL:SCHEMBL76183, MolPort-046-430-668

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Chemical structure information

SMILES:
O=c1occc2c1cccc2

InChI:
InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H

InChIKey:
IQZZFVDIZRWADY-UHFFFAOYSA-N

DeepSMILES:
O=cocccc6cccc6

Functional groups:
c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1occc2ccccc12

Scaffold Graph/Node level:
OC1OCCC2CCCCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isocoumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 0.435

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Chemical structure download