IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Tyloindicine E
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY009056
Phytochemical name:
Tyloindicine E
Synonymous chemical names:
tyloindicine e
External chemical identifiers:
CID:6426879
Chemical structure information
SMILES:
COc1ccc2c(c1)c1cc(O)c(cc1c1c2CC2CCCN2C1)OC
InChI:
InChI=1S/C22H23NO3/c1-25-14-5-6-15-16-8-13-4-3-7-23(13)12-20(16)19-11-22(26-2)21(24)10-18(19)17(15)9-14/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3
InChIKey:
DACRWRGHESRUQW-UHFFFAOYSA-N
DeepSMILES:
COcccccc6)cccO)ccc6cc%10CCCCCN5C9)))))))))))OC
Functional groups:
CN(C)C, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1
Scaffold Graph/Node level:
C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21
Scaffold Graph level:
C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Benzenoids
ClassyFire Class:
Phenanthrenes and derivatives
ClassyFire Subclass:
Phenanthroindolizidines
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Lysine alkaloids
NP Classifier Class:
Indolizidine alkaloids
NP-Likeness score:
0.753
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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