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IMPPAT Phytochemical information:
Lirinidine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY003521
Phytochemical name:
Lirinidine
Synonymous chemical names:
lirinidine
External chemical identifiers:
CID:31069
,
MolPort-046-509-032
Chemical structure information
SMILES:
COc1cc2CCN([C@@H]3c2c(-c2ccccc2C3)c1O)C
InChI:
InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m0/s1
InChIKey:
YXVXMURDCBMPRH-AWEZNQCLSA-N
DeepSMILES:
COcccCCN[C@@H]c6c-cccccc6C%10)))))))c%10O)))))C
Functional groups:
CN(C)C, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cccc-2c31
Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31
Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
ClassyFire Class:
Aporphines
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Tyrosine alkaloids
NP Classifier Class:
Aporphine alkaloids, Isoquinoline alkaloids
NP-Likeness score:
1.409
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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