Summary

IMPPAT Phytochemical identifier: IMPHY007570

Phytochemical name: Canthin-6-one N-oxide

Synonymous chemical names:
canthin-6-one 3-oxide, canthin-6-one-3-oxide

External chemical identifiers:
CID:9991699, ChEMBL:CHEMBL452235, SureChEMBL:SCHEMBL12762805, MolPort-039-339-008

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Chemical structure information

SMILES:
[O-][n+]1ccc2c3c1ccc(=O)n3c1c2cccc1

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

InChIKey:
PMKULNRVYULJPO-UHFFFAOYSA-N

DeepSMILES:
[O-][n+]ccccc6ccc=O)n6cc9cccc6

Functional groups:
c=O, c[n+](c)[O-], cn(c)c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2[nH+]ccc3c4ccccc4n1c23

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: 0.547

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Chemical structure download