IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Sampangine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY012498
Phytochemical name:
Sampangine
Synonymous chemical names:
sampangine
External chemical identifiers:
CID:387195
,
ChEMBL:CHEMBL435201
,
ChEBI:67606
,
ZINC:ZINC000001857526
,
FDASRS:F1EAG7D138
,
SureChEMBL:SCHEMBL6230423
Chemical structure information
SMILES:
O=C1c2ccccc2-c2c3c1nccc3ccn2
InChI:
InChI=1S/C15H8N2O/c18-15-11-4-2-1-3-10(11)13-12-9(5-7-16-13)6-8-17-14(12)15/h1-8H
InChIKey:
BWQKHOMAOVUASZ-UHFFFAOYSA-N
DeepSMILES:
O=Ccccccc6-ccc%10nccc6ccn%10
Functional groups:
cC(c)=O, cnc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1c2ccccc2-c2nccc3ccnc1c23
Scaffold Graph/Node level:
OC1C2CCCCC2C2NCCC3CCNC1C32
Scaffold Graph level:
CC1C2CCCCC2C2CCCC3CCCC1C32
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
ClassyFire Class:
1-azaoxoaporphines
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Tyrosine alkaloids
NP Classifier Class:
Aporphine alkaloids
NP-Likeness score:
0.642
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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