Summary
IMPPAT Phytochemical identifier: IMPHY005665
Phytochemical name: Berberine
Synonymous chemical names:berbericine, berberine, umbellatine
External chemical identifiers:CID:2353, ChEMBL:CHEMBL295124, ChEBI:16118, ZINC:ZINC000003779067, FDASRS:0I8Y3P32UF, SureChEMBL:SCHEMBL25632, MolPort-002-507-191
Chemical structure information
SMILES:
COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1InChI:
InChI=1S/C20H18NO4/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/h3-4,7-10H,5-6,11H2,1-2H3/q+1InChIKey:
YBHILYKTIRIUTE-UHFFFAOYSA-NDeepSMILES:
COccOC))cccc6c[n+]CCcc-c6c%10))cccc6)OCO5Functional groups:
c1cOCO1, 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: 1.302
Chemical structure download
