Bioactive Compound Details

BioIDbio2654
NameNone
ChEMBL IDCHEMBL513476
Molecular FormulaC27H39NO6S
Molecular Weight505.68
Molecular Weight (Monoisotopic)505.2498
TypeSmall molecule
Max Phase--
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
Synonyms9-Keto-Epothilone D
SmilesC/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)CC1
InchiInChI=1S/C27H39NO6S/c1-15-8-10-21(29)17(3)25(32)18(4)26(33)27(6,7)23(30)13-24(31)34-22(11-9-15)16(2)12-20-14-35-19(5)28-20/h9,12,14,17-18,22-23,25,30,32H,8,10-11,13H2,1-7H3/b15-9-,16-12+/t17-,18+,22-,23-,25-/m0/s1
Inchi KeyVFLSVROIWGPRPN-BFVWCIFVSA-N
Molecular SpeciesNEUTRAL
Targets4.0
Bioactivities4.0
Np Likeness Score2.03
Records Key['9']
Records Name['9-keto-epothilone D']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure