Synonyms
UNII N1ST8V8RR2
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 LQGUBLBATBMXHT-UHFFFAOYSA-N
Smiles Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
InChI
InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O4
Molecular Weight 254.24
AlogP 2.81
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 0.0
Polar Surface Area 74.6
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Bactericidal activity against Erwinia amylovora 295/93 assessed as growth inhibition in King's B full medium measured at pH 7.2 after overnight incubation by suspension culture assay Erwinia amylovora None
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 500 ug/mL after 4 days Botryotinia fuckeliana 22.5 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 500 ug/mL after 2 days Rhizoctonia solani 21.2 %
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 10.0 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 Blumeria graminis f. sp. hordei assessed as control of barley powdery mildew treated 1 day before inoculation Blumeria graminis f. sp. hordei 4.7 ug.mL-1
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
Antiamoebic activity against Entamoeba histolytica Entamoeba histolytica 6.21 ug.mL-1
Antifeedant activity against Spodoptera litura in Ricinus communis leaves assessed as mean leaf area fed by dual choice leaf disc bioassay Spodoptera litura 20.0 %
Antifeedant activity against Spodoptera litura in Ricinus communis leaves assessed as mean leaf area fed at 1 ug/cm'2 by dual choice leaf disc bioassay (Rvb = 53 +/- 2.44 to 53.6 +/- 2.61 cm'2) Spodoptera litura 40.4 cm2
Antifeedant activity against Spodoptera litura in Ricinus communis leaves assessed as mean leaf area fed at 5 ug/cm'2 by dual choice leaf disc bioassay (Rvb = 52.6 +/- 1.34 to 55.6 +/- 3.71 cm'2) Spodoptera litura 24.0 cm2
Antifeedant activity against Spodoptera litura in Ricinus communis leaves assessed as mean leaf area fed at 10 ug/cm'2 by dual choice leaf disc bioassay (Rvb = 52.8 +/- 2.50 to 53.6 +/- 4.76 cm'2) Spodoptera litura 13.6 cm2
Antifeedant activity against Henosepilachna vigintioctopunctata in Solanum nigrum leaves assessed as mean leaf area fed by dual choice leaf disk bioassay Henosepilachna vigintioctopunctata 26.0 %
Antifeedant activity against Henosepilachna vigintioctopunctata in Solanum nigrum leaves assessed as mean leaf area fed at 1 ug/cm'2 by dual choice leaf disk bioassay (Rvb = 0.75 +/- 0.06 to 0.92 +/- 0.05 cm'2) Henosepilachna vigintioctopunctata 0.61 cm2
Antifeedant activity against Henosepilachna vigintioctopunctata in Solanum nigrum leaves assessed as mean leaf area fed at 5 ug/cm'2 by dual choice leaf disk bioassay (Rvb = 0.74 +/- 0.02 to 0.91 +/- 0.01 cm'2) Henosepilachna vigintioctopunctata 0.43 cm2
Antifeedant activity against Henosepilachna vigintioctopunctata in Solanum nigrum leaves assessed as mean leaf area fed at 10 ug/cm'2 by dual choice leaf disk bioassay (Rvb = 0.78 +/- 0.04 to 0.99 +/- 0.17 cm'2) Henosepilachna vigintioctopunctata 0.25 cm2
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of conidia germination at 1 to 10 ug/mL after 5 hr by light adverse phase microscopic analysis Botryotinia fuckeliana None
Antifungal activity against Verticillium dahliae assessed as mycelial growth inhibition after 4 to 8 days Verticillium dahliae 100.0 ug ml-1
Antifungal activity against Sclerotinia sclerotiorum assessed as mycelial growth inhibition after 4 to 8 days Sclerotinia sclerotiorum 100.0 ug ml-1
Antifungal activity against Sclerotinia minor assessed as mycelial growth inhibition after 4 to 8 days Sclerotinia minor 74.12 ug ml-1
Antifungal activity against Botryotinia fuckeliana assessed as mycelial growth inhibition after 4 to 8 days Botryotinia fuckeliana 100.0 ug ml-1

Cross References

Resources Reference
ChEMBL CHEMBL41092
FDA SRS N1ST8V8RR2
PubChem 10208
SureChEMBL SCHEMBL308131
ZINC ZINC03861630