(2R,3R,4S,5S)-2-((3S,4R,5R,6R)-6-((3S,4R,5R,6S)-6-(HEXADECYLOXY)-4,5-DIHYDROXYTETRAHYDRO-2H-PYRAN-3-YLOXY)-4,5-DIHYDROXYTETRAHYDRO-2H-PYRAN-3-YLOXY)TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL

/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 OPUJZSSPKOMRFY-CLFAFTASSA-N
Smiles CCCCCCCCCCCCCCCCO[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](O)[C@H]2O)[C@H](O)[C@H]1O
InChI
InChI=1S/C31H58O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-39-29-27(37)24(34)21(18-41-29)44-31-28(38)25(35)22(19-42-31)43-30-26(36)23(33)20(32)17-40-30/h20-38H,2-19H2,1H3/t20-,21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H58O13
Molecular Weight 638.78
AlogP 2.74
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 20.0
Polar Surface Area 196.98
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 44.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - - 0.2
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 0.2-12

Cross References

Resources Reference
ChEMBL CHEMBL2259712
PubChem 76315527
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