Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007213

Phytochemical name: Coixol

Synonymous chemical names:
6-methoxy-2(3h)-benzoxazolone, coixol, 6-methoxybenzoxazolinone, 6-methoxy-2-benzoxazolinone

External chemical identifiers:
CID:CID_10772, ChEMBL:CHEMBL454809, ChEBI:CHEBI:173101, ZINC:ZINC000000403022, SureChEMBL:SCHEMBL912220, MolPort-003-936-318

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Chemical structure information

SMILES:
COc1ccc2c(c1)oc(=O)[nH]2

InChI:
InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)

InChIKey:
MKMCJLMBVKHUMS-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)oc=O)[nH]5

Functional groups:
coc, cOC, c=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]c2ccccc2o1

Scaffold Graph/Node level:
OC1NC2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzoxazoles

ClassyFire Subclass: Benzoxazolones

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP-Likeness score: -0.422

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Chemical structure download