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IMPPAT Phytochemical information:
Calystegine B3
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY011348
Phytochemical name:
Calystegine B3
Synonymous chemical names:
calystegine b3
External chemical identifiers:
CID:45109756
Chemical structure information
SMILES:
O[C@H]1C2CC[C@](N2)([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5+,6+,7+/m0/s1
InChIKey:
FXFBVZOJVHCEDO-NSULPUJOSA-N
DeepSMILES:
O[C@H]CCC[C@]N5)[C@@H][C@@H]7O))O))O
Functional groups:
CN[C@@](C)(C)O, CO
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:
2.795
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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