(2R,3R,4R,5S)-2-((3S,4R,5R,6S)-6-(DOCOSYLOXY)-4,5-DIHYDROXYTETRAHYDRO-2H-PYRAN-3-YLOXY)-3-HYDROXY-5-((2R,3R,4S,5S)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-YLOXY)TETRAHYDRO-2H-PYRAN-4-YL ACETATE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key IXDAJTSZNPIIOX-WEQTXMJBSA-N
Smiles CCCCCCCCCCCCCCCCCCCCCCO[C@H]1OC[C@H](O[C@H]2OC[C@H](O[C@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H](OC(=O)C)[C@H]2O)[C@H](O)[C@H]1O
InChI
InChI=1S/C39H72O14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-47-37-34(45)32(43)29(25-49-37)52-39-35(46)36(51-27(2)40)30(26-50-39)53-38-33(44)31(42)28(41)24-48-38/h28-39,41-46H,3-26H2,1-2H3/t28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38+,39+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H72O14
Molecular Weight 764.98
AlogP 5.85
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 28.0
Polar Surface Area 203.05
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 53.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - - 5.9
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 5.9-8.9

Cross References

Resources Reference
ChEMBL CHEMBL2259711
PubChem 76333679
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