Summary

IMPPAT Phytochemical identifier: IMPHY009665

Phytochemical name: 3-Hydroxycoumarin

Synonymous chemical names:
3-hydroxycoumarin, hydroxycoumarin

External chemical identifiers:
CID:13650, ChEMBL:CHEMBL150372, ChEBI:113542, ZINC:ZINC000000336205, FDASRS:RQX0CMD9PN, SureChEMBL:SCHEMBL76090, MolPort-001-770-794

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Chemical structure information

SMILES:
O=c1oc2ccccc2cc1O

InChI:
InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H

InChIKey:
MJKVTPMWOKAVMS-UHFFFAOYSA-N

DeepSMILES:
O=cocccccc6cc%10O

Functional groups:
c=O, cO, coc

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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: 0.501

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Chemical structure download