Summary
IMPPAT Phytochemical identifier: IMPHY000253
Phytochemical name: Dihydroberberine
Synonymous chemical names:lambertine
External chemical identifiers:CID:10217, ChEMBL:CHEMBL11848, ZINC:ZINC000001575028, SureChEMBL:SCHEMBL299738, MolPort-020-005-956
Chemical structure information
SMILES:
COc1c(OC)ccc2c1CN1CCc3c(C1=C2)cc1c(c3)OCO1InChI:
InChI=1S/C20H19NO4/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/h3-4,7-9H,5-6,10-11H2,1-2H3InChIKey:
FZAGOOYMTPGPGF-UHFFFAOYSA-NDeepSMILES:
COccOC))cccc6CNCCccC6=C%10))cccc6)OCO5Functional groups:
c1cOCO1, cC=C(c)N(C)C, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=C2c3cc4c(cc3CCN2Cc2ccccc21)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: 0.811
Chemical structure download
