IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Tropinone
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Predicted human target proteins
Summary
IMPPAT Phytochemical identifier:
IMPHY006949
Phytochemical name:
Tropinone
Synonymous chemical names:
tropinone
External chemical identifiers:
CID:79038
,
SureChEMBL:SCHEMBL113383
,
MolPort-000-724-383
Chemical structure information
SMILES:
CN1C2CCC1CC(=O)C2
InChI:
InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3
InChIKey:
QQXLDOJGLXJCSE-UHFFFAOYSA-N
DeepSMILES:
CNCCCC5CC=O)C7
Functional groups:
CC(C)=O, CN(C)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CC2CCC(C1)N2
Scaffold Graph/Node level:
OC1CC2CCC(C1)N2
Scaffold Graph level:
CC1CC2CCC(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:
Lysine alkaloids
NP Classifier Class:
Piperidine alkaloids
NP-Likeness score:
0.707
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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