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 XDJBOQFVCQOEFS-ZTQFJCKZSA-N
Smiles COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)\C(=N/OS(=O)(=O)c4cccc(c4)[N+](=O)[O-])\c5cc6OCOc6cc25
InChI
InChI=1S/C28H24N2O12S/c1-36-22-7-14(8-23(37-2)27(22)38-3)24-17-10-20-21(41-13-40-20)11-18(17)26(19-12-39-28(31)25(19)24)29-42-43(34,35)16-6-4-5-15(9-16)30(32)33/h4-11,19,24-25H,12-13H2,1-3H3/b29-26-/t19-,24+,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H24N2O12S
Molecular Weight 612.56
AlogP 3.8
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 182.38
Molecular species None
Aromatic Rings 3.0
Heavy Atoms 43.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against pre-third-instar larvae of Mythimna separata (Oriental armyworm) in wheat leaves at 1 mg/mL after 33 days by leaf-dipping method Mythimna separata 13.8 %
Insecticidal activity against pre-third-instar larvae of Mythimna separata (Oriental armyworm) in wheat leaves at 1 mg/mL after 20 days by leaf-dipping method Mythimna separata 3.5 %
Insecticidal activity against pre-third-instar larvae of Mythimna separata (Oriental armyworm) in wheat leaves at 1 mg/mL after 5 days by leaf-dipping method Mythimna separata 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2229975
PubChem 66561037