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 ARFUTALOPVWOBA-UHFFFAOYSA-N
Smiles COc1cc(OC)c2C(=O)C=C(C)Oc2c1
InChI
InChI=1S/C12H12O4/c1-7-4-9(13)12-10(15-3)5-8(14-2)6-11(12)16-7/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12O4
Molecular Weight 220.22
AlogP 1.87
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 44.76
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Antifeedant activity against Spodoptera litura F. by choice leaf disk assay Spodoptera litura 10.0 umol/cm2

Cross References

Resources Reference
ChEMBL CHEMBL449227
PubChem 14986079
SureChEMBL SCHEMBL8833383
ZINC ZINC13334543