Summary
IMPPAT Phytochemical identifier: IMPHY014078
Phytochemical name: Thalifendine chloride
Synonymous chemical names:thalifendine chloride
External chemical identifiers:CID:5321913, ChEMBL:CHEMBL491544
Chemical structure information
SMILES:
COc1c(O)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1.[Cl-]InChI:
InChI=1S/C19H15NO4.ClH/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21;/h2-3,6-9H,4-5,10H2,1H3;1HInChIKey:
QKDAYMOWDPMRHC-UHFFFAOYSA-NDeepSMILES:
COccO)cccc6c[n+]CCcc-c6c%10))cccc6)OCO5.[Cl-]Functional groups:
[Cl-], c1cOCO1, cO, cOC, c[n+](c)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2Scaffold Graph/Node level:
C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1Scaffold Graph level:
C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Protoberberine alkaloids and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Protoberberine alkaloids, Isoquinoline alkaloids
NP-Likeness score: 1.615
Chemical structure download
