Bioactive Compound Details

BioIDbio2140
Name3beta-ACETOXY-23-BROMO-ISOALLOSPIROST-9 (11)-ENE-12-ONE
ChEMBL IDCHEMBL3039167
Molecular FormulaC29H41BrO5
Molecular Weight549.55
Molecular Weight (Monoisotopic)548.2137
TypeSmall molecule
Max Phase--
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsNone
SmilesCC(=O)O[C@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)C(C[C@@H]5OC6(OCC(C)CC6Br)[C@@H](C)[C@@H]54)C3CC[C@H]2C1
InchiInChI=1S/C29H41BrO5/c1-15-10-24(30)29(33-14-15)16(2)26-23(35-29)12-22-20-7-6-18-11-19(34-17(3)31)8-9-27(18,4)21(20)13-25(32)28(22,26)5/h13,15-16,18-20,22-24,26H,6-12,14H2,1-5H3/t15?,16-,18-,19-,20?,22?,23-,24?,26-,27-,28+,29?/m0/s1
Inchi KeyUZOSLJNYISOLSY-WFUCIPNVSA-N
Molecular SpeciesNEUTRAL
Targets2.0
Bioactivities2.0
Np Likeness Score2.95
Records Key['3beta-ACETOXY-23-BROMO-ISOALLOSPIROST-9 (11)-ENE-12-ONE']
Records Name['3beta-ACETOXY-23-BROMO-ISOALLOSPIROST-9 (11)-ENE-12-ONE']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure