Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001562

Phytochemical name: 1-Methoxycanthinone

Synonymous chemical names:
1-methoxycanthin-6-one, me ether-1-hydroxycanthin-6-one

External chemical identifiers:
CID:CID_483522, ChEMBL:CHEMBL507610, ChEBI:CHEBI:66700

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Chemical structure information

SMILES:
COc1cnc2c3c1c1ccccc1n3c(=O)cc2

InChI:
InChI=1S/C15H10N2O2/c1-19-12-8-16-10-6-7-13(18)17-11-5-3-2-4-9(11)14(12)15(10)17/h2-8H,1H3

InChIKey:
LEPXKGXTXIACRO-UHFFFAOYSA-N

DeepSMILES:
COccnccc6cccccc6n9c=O)cc%13

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

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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: 0.199

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Chemical structure download