IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
(-)-Coniine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY006495
Phytochemical name:
(-)-Coniine
Synonymous chemical names:
coniine
External chemical identifiers:
CID:638021
,
ZINC:ZINC000000896223
,
FDASRS:QKK1SI92BR
,
SureChEMBL:SCHEMBL13596004
Chemical structure information
SMILES:
CCC[C@@H]1CCCCN1
InChI:
InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m1/s1
InChIKey:
NDNUANOUGZGEPO-MRVPVSSYSA-N
DeepSMILES:
CCC[C@@H]CCCCN6
Functional groups:
CNC
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:
Lysine alkaloids, Pseudoalkaloids
NP Classifier Class:
Acetate-derived alkaloids, Piperidine alkaloids
NP-Likeness score:
0.897
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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