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 XEPISKMSORQJRU-RMKNXTFCSA-N
Smiles CCCCOC(=O)\C=C\c1ccc(O)cc1
InChI
InChI=1S/C13H16O3/c1-2-3-10-16-13(15)9-6-11-4-7-12(14)8-5-11/h4-9,14H,2-3,10H2,1H3/b9-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O3
Molecular Weight 220.26
AlogP 3.24
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Antimicrobial activity against Athelia rolfsii assessed as growth inhibition at 100 ppm by agar dilution method Athelia rolfsii 81.0 %
Antimicrobial activity against Athelia rolfsii assessed as growth inhibition at 10 ppm by agar dilution method Athelia rolfsii 29.0 %
Antimicrobial activity against Pythium sp. assessed as growth inhibition at 10 ppm by agar dilution method Pythium 35.0 %
Antimicrobial activity against Pythium sp. assessed as growth inhibition at 100 ppm by agar dilution method Pythium 71.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2271256
SureChEMBL SCHEMBL6151754