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IMPPAT Phytochemical information:
N-acetylcytisine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY012696
Phytochemical name:
N-acetylcytisine
Synonymous chemical names:
n-acetylcytisine
External chemical identifiers:
CID:3716901
,
ChEMBL:CHEMBL1513538
Chemical structure information
SMILES:
CC(=O)N1CC2CC(C1)c1n(C2)c(=O)ccc1
InChI:
InChI=1S/C13H16N2O2/c1-9(16)14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3
InChIKey:
WCRIKJOQMRFVPX-UHFFFAOYSA-N
DeepSMILES:
CC=O)NCCCCC6)cnC6)c=O)ccc6
Functional groups:
CC(=O)N(C)C, c=O, cn(c)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1cccc2n1CC1CNCC2C1
Scaffold Graph/Node level:
OC1CCCC2C3CNCC(C3)CN12
Scaffold Graph level:
CC1CCCC2C3CCCC(C3)CC12
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
ClassyFire Class:
Lupin alkaloids
ClassyFire Subclass:
Cytisine and derivatives
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Lysine alkaloids, Nicotinic acid alkaloids
NP Classifier Class:
Pyridine alkaloids, Quinolizidine alkaloids
NP-Likeness score:
-0.681
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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