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 KBYYZSYVUWCARH-UHFFFAOYSA-N
Smiles COC1=C(Oc2c(OC)c(OC)c(OC)c(O)c2C1=O)c3ccc(OC)cc3
InChI
InChI=1S/C20H20O8/c1-23-11-8-6-10(7-9-11)15-17(24-2)13(21)12-14(22)18(25-3)20(27-5)19(26-4)16(12)28-15/h6-9,22H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20O8
Molecular Weight 388.37
AlogP 2.52
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 92.68
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Antifeedant activity against Spodoptera litura in compound treated cork borer from fresh sweet potato leaves by Choice Leaf-Disk Bioassay Spodoptera litura 6.96 Antifeedant activity against Spodoptera litura in compound treated cork borer from fresh sweet potato leaves by Choice Leaf-Disk Bioassay Spodoptera litura 1.1 10'-7mol/cm2
Antifeedant activity against Spodoptera litura F. by choice leaf disk assay Spodoptera litura 0.11 umol/cm2
Antifeedant activity against third-instar Spodoptera litura assessed per cm2 leaf disk Spodoptera litura 42.8 ug

Cross References

Resources Reference
ChEMBL CHEMBL504047
PubChem 11079623
SureChEMBL SCHEMBL4066374