Bioactive Compound Details

BioIDbio2222
NameNone
ChEMBL IDCHEMBL448076
Molecular FormulaC33H50O9
Molecular Weight590.75
Molecular Weight (Monoisotopic)590.3455
TypeSmall molecule
Max Phase--
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
Synonyms1,7-(9-Heptadecanone) Chlorogenic Acid Ketal
SmilesCCCCCCCCC1(CCCCCCCC)OC(=O)[C@@]2(C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1
InchiInChI=1S/C33H50O9/c1-3-5-7-9-11-13-19-33(20-14-12-10-8-6-4-2)41-31(39)32(42-33)22-27(36)30(38)28(23-32)40-29(37)18-16-24-15-17-25(34)26(35)21-24/h15-18,21,27-28,30,34-36,38H,3-14,19-20,22-23H2,1-2H3/b18-16+/t27-,28-,30-,32+/m1/s1
Inchi KeyIURLXAZZQMTUSP-LHJFENLTSA-N
Molecular SpeciesNEUTRAL
Targets1.0
Bioactivities2.0
Np Likeness Score1.26
Records Key['8']
Records Name['1,7-(9-Heptadecanone) Chlorogenic Acid Ketal']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure