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IMPPAT Phytochemical information:
Menisperine chloride
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY008009
Phytochemical name:
Menisperine chloride
Synonymous chemical names:
isocorydine methochloride
External chemical identifiers:
CID:30357
Chemical structure information
SMILES:
COc1ccc2c(-c3c(OC)c(OC)cc4c3C(C2)[N+](C)(C)CC4)c1O.[Cl-]
InChI:
InChI=1S/C21H25NO4.ClH/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19;/h6-7,11,14H,8-10H2,1-5H3;1H
InChIKey:
PAEPOVLQEIALGP-UHFFFAOYSA-N
DeepSMILES:
COccccc-ccOC))cOC))ccc6CC%10)[N+]C)C)CC6))))))))))c6O.[Cl-]
Functional groups:
C[N+](C)(C)C, [Cl-], cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31
Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31
Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
ClassyFire Class:
Aporphines
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Tyrosine alkaloids
NP Classifier Class:
Isoquinoline alkaloids, Aporphine alkaloids
NP-Likeness score:
1.863
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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