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IMPPAT Phytochemical information:
Methyl nigakinone
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY006488
Phytochemical name:
Methyl nigakinone
Synonymous chemical names:
45-dimethoxycanthin-6-one, methylnigakinone
External chemical identifiers:
CID:638215
,
ChEMBL:CHEMBL2386324
,
ChEBI:80849
,
ZINC:ZINC000013482860
,
MolPort-035-705-660
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:
c=O, cOC, cn(c)c, cnc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1ccc2nccc3c4ccccc4n1c23
Scaffold Graph/Node level:
OC1CCC2NCCC3C4CCCCC4N1C23
Scaffold Graph level:
CC1CCC2CCCC3C4CCCCC4C1C23
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
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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