Bioactive Compound Details

BioIDbio2524
NameNone
ChEMBL IDCHEMBL2205285
Molecular FormulaC27H36O11
Molecular Weight536.57
Molecular Weight (Monoisotopic)536.2258
TypeSmall molecule
Max Phase--
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
Synonyms9-O-Butylpaeonidanin
SmilesCCCCO[C@H]1O[C@@]2(C)CC(=O)[C@@H]3C[C@@]2(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]13COC(=O)c1ccccc1
InchiInChI=1S/C27H36O11/c1-3-4-10-34-24-26(14-35-22(33)15-8-6-5-7-9-15)16-11-27(26,25(2,38-24)12-17(16)29)37-23-21(32)20(31)19(30)18(13-28)36-23/h5-9,16,18-21,23-24,28,30-32H,3-4,10-14H2,1-2H3/t16-,18+,19+,20-,21+,23-,24-,25-,26-,27-/m0/s1
Inchi KeyRALKPJWFEBUPPP-OLCLBJTASA-N
Molecular SpeciesNEUTRAL
Targets1.0
Bioactivities2.0
Np Likeness Score1.88
Records Key['8']
Records Name['9-O-butylpaeonidanin']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure