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 NRKVPNOUINUNKY-UXTOMXPUSA-N
Smiles OC[C@H]1O[C@H](NC2=N[C@@H]3[C@H](O2)[C@@H](O)[C@H](O)[C@]3(O)CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C13H22N2O10/c16-1-3-4(18)5(19)6(20)11(24-3)15-12-14-9-8(25-12)7(21)10(22)13(9,23)2-17/h3-11,16-23H,1-2H2,(H,14,15)/t3-,4-,5+,6-,7-,8-,9-,10+,11+,13+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22N2O10
Molecular Weight 366.32
AlogP -4.4
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 4.0
Polar Surface Area 204.69
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Inhibition of Bombyx mori trehalase Bombyx mori 49.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2270892
PubChem 3081797