Bioactive Compound Details

BioIDbio2668
NameNone
ChEMBL IDCHEMBL1223325
Molecular FormulaC26H20ClNO5
Molecular Weight461.9
Molecular Weight (Monoisotopic)426.1336
TypeSmall molecule
Max Phase--
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
Synonyms9-O-(Benzoyl)Berberrubine Chloride
SmilesCOc1ccc2cc3[n+](cc2c1OC(=O)c1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InchiInChI=1S/C26H20NO5.ClH/c1-29-22-8-7-17-11-21-19-13-24-23(30-15-31-24)12-18(19)9-10-27(21)14-20(17)25(22)32-26(28)16-5-3-2-4-6-16;/h2-8,11-14H,9-10,15H2,1H3;1H/q+1;/p-1
Inchi KeyYXQLLKVLLLAJPD-UHFFFAOYSA-M
Molecular SpeciesNEUTRAL
Targets6.0
Bioactivities14.0
Np Likeness Score0.89
Records Key['5k', '6', '5j', '26b']
Records Name['2,3-Methenedioxy-9-benzoxy-10-methoxyprotoberberine chloride', '9-O-(Benzoyl)berberrubine chloride', '9-Benzoyloxy-10-methoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium chloride', '9-(benzoyloxy)-10-methoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure