Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013957

Phytochemical name: Methyl nigakinone

Synonymous chemical names:
45-dimethoxycanthin-6-one, Methylnigakinone, methylnigakinone

External chemical identifiers:
CID:CID_638215, ChEMBL:CHEMBL2386324, ChEBI:CHEBI:80849, ZINC:ZINC000013482860, MolPort-035-705-660

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Chemical structure information

SMILES:
COc1c(OC)c2nccc3c2n(c1=O)c1ccccc31

InChI:
InChI=1S/C16H12N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8H,1-2H3

InChIKey:
ATONBUGCNDSBBC-UHFFFAOYSA-N

DeepSMILES:
COccOC))cncccc6nc%10=O))cccccc96

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

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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: 0.12

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Chemical structure download