Summary

IMPPAT Phytochemical identifier: IMPHY007453

Phytochemical name: Canthin-6-one

Synonymous chemical names:
canthin-6-one

External chemical identifiers:
CID:97176, ChEMBL:CHEMBL156897, ChEBI:3363, ZINC:ZINC000000898052, FDASRS:3FK17S759N, SureChEMBL:SCHEMBL1515412, MolPort-000-165-436

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Chemical structure information

SMILES:
O=c1ccc2c3n1c1ccccc1c3ccn2

InChI:
InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H

InChIKey:
ZERVJPYNQLONEK-UHFFFAOYSA-N

DeepSMILES:
O=cccccn6cccccc6c9ccn%13

Functional groups:
c=O, 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: 0.198

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Chemical structure download