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 BOTREHHXSQGWTR-UHFFFAOYSA-N
Smiles OC(=O)C1CCOC1
InChI
InChI=1S/C5H8O3/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8O3
Molecular Weight 116.12
AlogP -0.17
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 46.53
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 8.0
Assay Description Organism Bioactivity Reference
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol at IC50 concentration Oryctolagus cuniculus 2.0 %
Inhibition of xanthine oxidase at IC50 concentration None 31.0 %
Inhibition of Agaricus bisporus (mushroom) tyrosinase at IC50 concentration Agaricus bisporus 16.0 %
Inhibition of Bos taurus (bovine) CAT in liver Bos taurus 1000000.0 nM
Inhibition of xanthine oxidase None 1000000.0 nM
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol Oryctolagus cuniculus 1000000.0 nM
Inhibition of Agaricus bisporus (mushroom) tyrosinase Agaricus bisporus 1000000.0 nM
Phytotoxicity against Vitis vinifera seedlings assessed as lesions at 50 to 100 ppm after 9 days Vitis vinifera None
Phytotoxicity against Zea mays (maize) seedlings assessed as lesions at 50 to 100 ppm after 9 days Zea mays None
Phytotoxicity against Gossypium hirsutum (cotton) seedlings assessed as lesions at 50 to 100 ppm after 9 days Gossypium hirsutum None

Cross References

Resources Reference
ChEMBL CHEMBL2228306
PubChem 4661317
SureChEMBL SCHEMBL226904