Bioactive Compound Details

BioIDbio2554
Name9-DEOXYPSEUROTIN A
ChEMBL IDCHEMBL522090
Molecular FormulaC22H25NO7
Molecular Weight415.44
Molecular Weight (Monoisotopic)415.1631
TypeSmall molecule
Max Phase--
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsNone
SmilesCC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(C[C@](OC)(C(=O)c3ccccc3)NC2=O)O1
InchiInChI=1S/C22H25NO7/c1-4-5-11-15(24)16(25)17-13(2)18(26)21(30-17)12-22(29-3,23-20(21)28)19(27)14-9-7-6-8-10-14/h5-11,15-16,24-25H,4,12H2,1-3H3,(H,23,28)/b11-5-/t15-,16-,21-,22-/m0/s1
Inchi KeyKJSZCAWSTRZRHK-MBHZPIQASA-N
Molecular SpeciesNEUTRAL
Targets1.0
Bioactivities1.0
Np Likeness Score1.46
Records Key['18']
Records Name['9-Deoxypseurotin A']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure