Summary

IMPPAT Phytochemical identifier: IMPHY003524

Phytochemical name: 3-Phenyl-1H-isochromen-1-one

Synonymous chemical names:
3-phenylisocoumarin

External chemical identifiers:
CID:334102, ChEMBL:CHEMBL2140153, ZINC:ZINC000000402011, SureChEMBL:SCHEMBL6827276, MolPort-002-934-740

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Chemical structure information

SMILES:
O=c1oc(cc2c1cccc2)c1ccccc1

InChI:
InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h1-10H

InChIKey:
GDHDASZYFUIDMH-UHFFFAOYSA-N

DeepSMILES:
O=cocccc6cccc6)))))))cccccc6

Functional groups:
c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc(-c2ccccc2)cc2ccccc12

Scaffold Graph/Node level:
OC1OC(C2CCCCC2)CC2CCCCC21

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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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: 0.255

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Chemical structure download