Summary

IMPPAT Phytochemical identifier: IMPHY006914

Phytochemical name: 1-Hydroxycanthin-6-one

Synonymous chemical names:
1-hydroxy canthine-6-one, 1-hydroxy-canthin-6-one, 1-hydroxycanthin-6-one

External chemical identifiers:
CID:86014459, ZINC:ZINC000014445172, MolPort-035-705-626

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Chemical structure information

SMILES:
Oc1cnc2c3c1c1ccccc1n3c(=O)cc2

InChI:
InChI=1S/C14H8N2O2/c17-11-7-15-9-5-6-12(18)16-10-4-2-1-3-8(10)13(11)14(9)16/h1-7,17H

InChIKey:
LWYFITNQEPSUDK-UHFFFAOYSA-N

DeepSMILES:
Occnccc6cccccc6n9c=O)cc%13

Functional groups:
c=O, cO, cn(c)c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2nccc3c4ccccc4n1c23

Scaffold Graph/Node level:
OC1CCC2NCCC3C4CCCCC4N1C23

Scaffold Graph level:
CC1CCC2CCCC3C4CCCCC4C1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Indolonaphthyridine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.087

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Chemical structure download