Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002374

Phytochemical name: Isoscopoletin

Synonymous chemical names:
iso scopoletin, isoscopoletin, 6-hydroxy-7-methoxy-coumarin, scopoletin,iso, Isoscopoletin, 6-hydroxy-7-methoxycoumarin

External chemical identifiers:
CID:CID_69894, ChEMBL:CHEMBL390320, ChEBI:CHEBI:81484, ZINC:ZINC000001845692, SureChEMBL:SCHEMBL2790887, MolPort-003-927-047

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Chemical structure information

SMILES:
COc1cc2oc(=O)ccc2cc1O

InChI:
InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3

InChIKey:
SYTYLPHCLSSCOJ-UHFFFAOYSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10O

Functional groups:
cOC, cO, coc, c=O

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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

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.036

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Chemical structure download