Bioactive Compound Details

BioIDbio200085
NameSEMDURAMICIN SODIUM
ChEMBL IDCHEMBL406100
Molecular FormulaC45H75NaO16
Molecular Weight895.07
Molecular Weight (Monoisotopic)872.5133
TypeSmall molecule
Max PhaseUnknown
Target IDTar81
Target NameNone
SynonymsAVIAX|SEMDURAMICIN SODIUM|SEMDURAMICIN SODIUM SALT|SODIUM SEMDURAMICIN|UK-61,689-2|UK-61689-2
SmilesCO[C@@H]1[C@@H](O)[C@H](C)[C@@](O)(CC(=O)[O-])O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@H]4CC[C@H](OC)[C@@H](C)O4)O3)O2)C[C@H](O)[C@H]1C.[Na+]
InchiInChI=1S/C45H76O16.Na/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48;/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48);/q;+1/p-1/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+;/m0./s1
Inchi KeyJXRFTGPGWGUBQB-LHOUOPCDSA-M
Molecular SpeciesACID
Targets1.0
Bioactivities2.0
Np Likeness Score1.96
Records Key['7 (Semduramicin sodium)', 'SEMDURAMICIN SODIUM']
Records Name['Semduramicin sodium', 'SEMDURAMICIN SODIUM']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure