IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Aposcopolamine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY014039
Phytochemical name:
Aposcopolamine
Synonymous chemical names:
apohyoscine, aposcopolamine
External chemical identifiers:
CID:4486617
,
MolPort-006-392-363
Chemical structure information
SMILES:
CN1C2CC(CC1C1C2O1)OC(=O)C(=C)c1ccccc1
InChI:
InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3
InChIKey:
JJNVDCBKBUSUII-UHFFFAOYSA-N
DeepSMILES:
CNCCCCC6CC7O3)))))OC=O)C=C)cccccc6
Functional groups:
CC1OC1C, CN(C)C, cC(=C)C(=O)OC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C=C(C(=O)OC1CC2NC(C1)C1OC21)c1ccccc1
Scaffold Graph/Node level:
CC(C1CCCCC1)C(O)OC1CC2NC(C1)C1OC21
Scaffold Graph level:
CC(CC1CC2CC(C1)C1CC21)C(C)C1CCCCC1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Benzenoids
ClassyFire Class:
Benzene and substituted derivatives
ClassyFire Subclass:
Styrenes
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Ornithine alkaloids
NP Classifier Class:
Tropane alkaloids
NP-Likeness score:
1.533
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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