IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Isoporoidine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY013097
Phytochemical name:
Isoporoidine
Synonymous chemical names:
isoporoidine
External chemical identifiers:
CID:12311200
Chemical structure information
SMILES:
CCC(C(=O)OC1C[C@@H]2CC[C@H](C1)N2)C
InChI:
InChI=1S/C12H21NO2/c1-3-8(2)12(14)15-11-6-9-4-5-10(7-11)13-9/h8-11,13H,3-7H2,1-2H3/t8?,9-,10+,11?
InChIKey:
UUNPOIBDFMMWPX-GGWWSXTCSA-N
DeepSMILES:
CCCC=O)OCC[C@@H]CC[C@H]C7)N5)))))))))C
Functional groups:
CNC, 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:
1.557
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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