Summary

IMPPAT Phytochemical identifier: IMPHY007125

Phytochemical name: Phthalide

Synonymous chemical names:
phthalide, phthalides

External chemical identifiers:
CID:6885, ChEMBL:CHEMBL2391738, ChEBI:38085, ZINC:ZINC000000154698, FDASRS:8VV922U86J, SureChEMBL:SCHEMBL22284, MolPort-000-882-050

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Chemical structure information

SMILES:
O=C1OCc2c1cccc2

InChI:
InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2

InChIKey:
WNZQDUSMALZDQF-UHFFFAOYSA-N

DeepSMILES:
O=COCcc5cccc6

Functional groups:
cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2ccccc21

Scaffold Graph/Node level:
OC1OCC2CCCCC21

Scaffold Graph level:
CC1CCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isocoumarans

ClassyFire Subclass: Isobenzofuranones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Phthalide derivatives

NP-Likeness score: 0.405

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Chemical structure download