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IMPPAT Phytochemical information:
1-Methoxycanthinone
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Predicted human target proteins
Summary
IMPPAT Phytochemical identifier:
IMPHY000756
Phytochemical name:
1-Methoxycanthinone
Synonymous chemical names:
1-methoxycanthin-6-one, me ether-1-hydroxycanthin-6-one
External chemical identifiers:
CID:483522
,
ChEMBL:CHEMBL507610
,
ChEBI:66700
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, 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:
0.199
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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