IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Baptifoline
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY014684
Phytochemical name:
Baptifoline
Synonymous chemical names:
(-)-baptifoline
External chemical identifiers:
CID:621307
Chemical structure information
SMILES:
OC1CCN2C(C1)C1CC(C2)c2n(C1)c(=O)ccc2
InChI:
InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2
InChIKey:
AOOCSKCGZYCEJX-UHFFFAOYSA-N
DeepSMILES:
OCCCNCC6)CCCC6)cnC6)c=O)ccc6
Functional groups:
CN(C)C, CO, c=O, cn(c)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1cccc2n1CC1CC2CN2CCCCC12
Scaffold Graph/Node level:
OC1CCCC2C3CC(CN12)C1CCCCN1C3
Scaffold Graph level:
CC1CCCC2C3CC4CCCCC4C(C3)CC12
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
ClassyFire Class:
Lupin alkaloids
ClassyFire Subclass:
Anagyrine-type alkaloids
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Lysine alkaloids, Nicotinic acid alkaloids
NP Classifier Class:
Pyridine alkaloids, Quinolizidine alkaloids
NP-Likeness score:
0.865
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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