UNII W9FS8QF9ZX
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 AFHWNNJNTNLCQF-UHFFFAOYSA-N
Smiles Cc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1
InChI
InChI=1S/C15H10O3/c1-8-6-11-13(12(16)7-8)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O3
Molecular Weight 238.24
AlogP 3.05
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 54.37
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 500 ug/mL after 4 days Botryotinia fuckeliana 6.0 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 500 ug/mL after 2 days Rhizoctonia solani 13.9 %
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 10.0 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 10.33 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
Antifungal activity against Leptosphaeria maculans isolate UWA P11 assessed as growth inhibition at 0.01 to 200 ug/plug Leptosphaeria maculans None
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 0.01 to 200 ug/plug Botryotinia fuckeliana None
Antifungal activity against Phytophthora cinnamomi assessed as growth inhibition at 0.01 to 200 ug/plug Phytophthora cinnamomi None

Cross References

Resources Reference
ChEMBL CHEMBL2229888
FDA SRS W9FS8QF9ZX
PubChem 164982
SureChEMBL SCHEMBL7624909
ZINC ZINC05277130