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IMPPAT Phytochemical information:
Methylecgonine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY012469
Phytochemical name:
Methylecgonine
Synonymous chemical names:
methylecgonine
External chemical identifiers:
CID:251884
,
ChEMBL:CHEMBL305331
,
SureChEMBL:SCHEMBL329030
,
MolPort-046-153-873
Chemical structure information
SMILES:
COC(=O)C1C(O)CC2N(C1CC2)C
InChI:
InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3
InChIKey:
QIQNNBXHAYSQRY-UHFFFAOYSA-N
DeepSMILES:
COC=O)CCO)CCNC6CC5)))C
Functional groups:
CN(C)C, CO, COC(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CC2CCC(C1)N2
Scaffold Graph/Node level:
C1CC2CCC(C1)N2
Scaffold Graph level:
C1CC2CCC(C1)C2
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
ClassyFire Class:
Tropane alkaloids
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Ornithine alkaloids
NP Classifier Class:
Tropane alkaloids
NP-Likeness score:
1.377
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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