Summary
IMPPAT Phytochemical identifier: IMPHY012187
Phytochemical name: Canadine
Synonymous chemical names:canadine, tetrahydroberberine
External chemical identifiers:CID:34458, ChEMBL:CHEMBL275097, ChEBI:22998, FDASRS:V2SSH085X8, SureChEMBL:SCHEMBL232164, MolPort-001-728-057
Chemical structure information
SMILES:
COc1c(OC)ccc2c1CN1CCc3c(C1C2)cc1c(c3)OCO1InChI:
InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3InChIKey:
VZTUIEROBZXUFA-UHFFFAOYSA-NDeepSMILES:
COccOC))cccc6CNCCccC6C%10))cccc6)OCO5Functional groups:
CN(C)C, c1cOCO1, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1c3cc4c(cc3CCN1C2)OCO4Scaffold 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: Isoquinoline alkaloids, Protoberberine alkaloids
NP-Likeness score: 1.029
Chemical structure download
