Summary

IMPPAT Phytochemical identifier: IMPHY003361

Phytochemical name: 1(3H)-Isobenzofuranone, 7-hydroxy-5-methoxy-

Synonymous chemical names:
5-methoxy-7-hydroxyphthalide

External chemical identifiers:
CID:181107, ChEMBL:CHEMBL507369, ZINC:ZINC000000384864, SureChEMBL:SCHEMBL2060277, MolPort-003-822-957

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)COC2=O

InChI:
InChI=1S/C9H8O4/c1-12-6-2-5-4-13-9(11)8(5)7(10)3-6/h2-3,10H,4H2,1H3

InChIKey:
DQVAVEZQPWBKEW-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)COC5=O

Functional groups:
cC(=O)OC, cO, cOC

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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: 1.545

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Chemical structure download