Summary
IMPPAT Phytochemical identifier: IMPPAT3_PHYID004533
Phytochemical name: Berberine chloride
Synonymous chemical names:berberine chloride
External chemical identifiers:CID:CID_12456, ChEMBL:CHEMBL12089, ChEBI:CHEBI:31271, FDASRS:UOT4O1BYV8, SureChEMBL:SCHEMBL153906, MolPort-001-742-620
Chemical structure information
SMILES:
COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1.[Cl-]InChI:
InChI=1S/C20H18NO4.ClH/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;1H/q+1;/p-1InChIKey:
VKJGBAJNNALVAV-UHFFFAOYSA-MDeepSMILES:
COccOC))cccc6c[n+]CCcc-c6c%10))cccc6)OCO5.[Cl-]Functional groups:
cOC, c[n+](c)C, c1cOCO1, [Cl-]
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-Likeness score: 1.252
Chemical structure download
