IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
a curated database
HOME
BROWSE
BASIC SEARCH
ADVANCED SEARCH
STATISTICS
ACKNOWLEDGEMENT
HELP
IMPPAT Phytochemical information:
Gelsedine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY008083
Phytochemical name:
Gelsedine
Synonymous chemical names:
gelsedine
External chemical identifiers:
CID:251002
Chemical structure information
SMILES:
CCC1NC2C3C1CC(C1(C2)c2ccccc2N(C1=O)OC)OC3
InChI:
InChI=1S/C19H24N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,14-15,17,20H,3,8-10H2,1-2H3
InChIKey:
LDBVYQSHIPCQPT-UHFFFAOYSA-N
DeepSMILES:
CCCNCCC5CCCC7)cccccc6NC9=O))OC))))))))))OC6
Functional groups:
CNC, COC, cN(OC)C(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12CC1NCC3CC2OCC31
Scaffold Graph/Node level:
OC1NC2CCCCC2C12CC1NCC3CC2OCC31
Scaffold Graph level:
CC1CC2CCCCC2C12CC1CCC3CC2CCC31
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
ClassyFire Class:
Gelsemium alkaloids
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Tryptophan alkaloids
NP Classifier Class:
Aspidosperma type
NP-Likeness score:
2.512
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
Top