Bioactive Compound Details

BioIDbio2556
NameNone
ChEMBL IDCHEMBL1834807
Molecular FormulaC36H46O5
Molecular Weight558.76
Molecular Weight (Monoisotopic)558.3345
TypeSmall molecule
Max Phase--
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
Synonyms7-Demethoxyegonol-9(Z),12(Z)Linoleate
SmilesCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1
InchiInChI=1S/C36H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-36(37)38-24-17-18-29-20-22-32-31(25-29)27-34(41-32)30-21-23-33-35(26-30)40-28-39-33/h6-7,9-10,20-23,25-27H,2-5,8,11-19,24,28H2,1H3/b7-6-,10-9-
Inchi KeyAABHSZUTAUSICN-HZJYTTRNSA-N
Molecular SpeciesNEUTRAL
Targets2.0
Bioactivities3.0
Np Likeness Score0.64
Records Key['2']
Records Name['7-demethoxyegonol-9(Z),12(Z)linoleate']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure