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 WPKQIGIVDUYIBC-UHFFFAOYSA-N
Smiles OCc1cc(O)c2C(=O)c3cccc(O)c3C(=O)c2c1
InChI
InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)14(19)8-2-1-3-10(17)12(8)15(9)20/h1-5,16-18H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O5
Molecular Weight 270.24
AlogP 1.72
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 94.83
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Rhizoctonia solani assessed as inhibition of mycelium growth after 2 days Rhizoctonia solani None
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 500 ug/mL after 4 days Botryotinia fuckeliana 53.7 %
Antibacterial activity against Staphylococcus aureus after 24 hr by agar disk diffusion method Staphylococcus aureus 117400.0 nM
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 500 ug/mL after 2 days Rhizoctonia solani 25.4 %
Antibacterial activity against Bacillus cereus using 50 uL of compound solution from 500 ug/mL stock solution after 24 hr by agar disk diffusion method Bacillus cereus 10.66 mm
Antibacterial activity against Staphylococcus aureus using 50 uL of compound solution from 500 ug/mL stock solution after 24 hr by agar disk diffusion method Staphylococcus aureus 17.67 mm
Antibacterial activity against Escherichia coli using 50 uL of compound solution from 500 ug/mL stock solution after 24 hr by agar disk diffusion method Escherichia coli 10.0 mm
Antibacterial activity against Pseudomonas aeruginosa using 50 uL of compound solution from 500 ug/mL stock solution after 24 hr by agar disk diffusion method Pseudomonas aeruginosa 10.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL2229890
PubChem 617886