Bioactive Compound Details

BioIDbio2593
NameNone
ChEMBL IDCHEMBL2313432
Molecular FormulaC29H32BrNO4
Molecular Weight538.48
Molecular Weight (Monoisotopic)458.2326
TypeSmall molecule
Max Phase--
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
Synonyms9-Ogeranylberberine Bromide
SmilesCOc1ccc2cc3[n+](cc2c1OC/C=C(\C)CCC=C(C)C)CCc1cc2c(cc1-3)OCO2.[Br-]
InchiInChI=1S/C29H32NO4.BrH/c1-19(2)6-5-7-20(3)11-13-32-29-24-17-30-12-10-22-15-27-28(34-18-33-27)16-23(22)25(30)14-21(24)8-9-26(29)31-4;/h6,8-9,11,14-17H,5,7,10,12-13,18H2,1-4H3;1H/q+1;/p-1/b20-11+;
Inchi KeyQBUORAYFBGUZLF-DOELHFPHSA-M
Molecular SpeciesNEUTRAL
Targets2.0
Bioactivities4.0
Np Likeness Score1.73
Records Key['7']
Records Name['9-OGeranylberberine bromide']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure