IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Methylconiine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY005245
Phytochemical name:
Methylconiine
Synonymous chemical names:
methyl-coniine, methylconiine
External chemical identifiers:
CID:169683
,
ChEBI:32
,
ZINC:ZINC000001585344
,
FDASRS:KO6UG4YXE1
,
SureChEMBL:SCHEMBL3476022
Chemical structure information
SMILES:
CCC[C@H]1CCCCN1C
InChI:
InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKey:
CUBHREGSQFAWDJ-VIFPVBQESA-N
DeepSMILES:
CCC[C@H]CCCCN6C
Functional groups:
CN(C)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CCNCC1
Scaffold Graph/Node level:
C1CCNCC1
Scaffold Graph level:
C1CCCCC1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Pseudoalkaloids
NP Classifier Class:
Acetate-derived alkaloids
NP-Likeness score:
0.153
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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