Bioactive Compound Details

BioIDbio2481
Name9-O-OCTYL-BERBERINE
ChEMBL IDCHEMBL2365815
Molecular FormulaC27H32NO4+
Molecular Weight434.56
Molecular Weight (Monoisotopic)434.2326
TypeSmall molecule
Max Phase--
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsNone
SmilesCCCCCCCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2
InchiInChI=1S/C27H32NO4/c1-3-4-5-6-7-8-13-30-27-22-17-28-12-11-20-15-25-26(32-18-31-25)16-21(20)23(28)14-19(22)9-10-24(27)29-2/h9-10,14-17H,3-8,11-13,18H2,1-2H3/q+1
Inchi KeyZHBKNDVNMWMDRA-UHFFFAOYSA-N
Molecular SpeciesNEUTRAL
Targets1.0
Bioactivities4.0
Np Likeness Score1.02
Records Key['5a']
Records Name['9-O-octyl-berberine']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure