Synonyms
UNII KA46RNI6HN
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 RHMXXJGYXNZAPX-UHFFFAOYSA-N
Smiles Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
InChI
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O5
Molecular Weight 270.24
AlogP 2.57
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 0.0
Polar Surface Area 94.83
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 20.0
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
Toxicity against Trichoplusia ni (cabbage looper) third-instar larvae stage assessed as mortality at 10 ug/ml for 24 hr by topical application Trichoplusia ni 10.0 %
Antifeedant activity against Trichoplusia ni (cabbage looper) third-instar larvae stage assessed as feeding deterrence index at 50 microg/cm'2 by feeding deterrent bioassay Trichoplusia ni 22.1 %
Antifungal activity against Botryotinia fuckeliana as inhibition of mycelium growth after 4 days Botryotinia fuckeliana None
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 500 ug/mL after 4 days Botryotinia fuckeliana 51.7 %
Antibacterial activity against Staphylococcus aureus after 24 hr by agar disk diffusion method Staphylococcus aureus 46300.0 nM
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 500 ug/mL after 2 days Rhizoctonia solani 39.0 %
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 11.0 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
Inhibition of alpha-glucoamylase (unknown origin) assessed as 1-Ki/Kc X 100% at 100 mg/l after 10 min spectrophotometry Homo sapiens 23.6 %
Inhibition of alpha-glucoamylase (unknown origin) assessed as Ki/Kc at 100 mg/l after 10 min spectrophotometry Homo sapiens 76.4 %
Antifeedant activity against Spodoptera litura in Ricinus communis leaves assessed as mean leaf area fed by dual choice leaf disc bioassay Spodoptera litura 31.0 %
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 33.2 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 20.5 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 11.0 cm2
Antifeedant activity against Henosepilachna vigintioctopunctata in Solanum nigrum leaves assessed as mean leaf area fed by dual choice leaf disk bioassay Henosepilachna vigintioctopunctata 44.0 %
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 0.48 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 0.3 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 0.13 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 66.47 ug ml-1
Antifungal activity against Sclerotinia minor assessed as mycelial growth inhibition after 4 to 8 days Sclerotinia minor 38.86 ug ml-1
Antifungal activity against Botryotinia fuckeliana assessed as mycelial growth inhibition after 4 to 8 days Botryotinia fuckeliana 41.24 ug ml-1
Antimycobacterial activity against Mycobacterium tuberculosis H37Rv grown on Lowenstein-Jensen solid medium assessed as growth inhibition incubated with compound dissolved in DMSO measured after 4 weeks Mycobacterium tuberculosis H37Rv 51.7 ug.mL-1
Antimycobacterial activity against Mycobacterium tuberculosis H37Rv grown on Lowenstein-Jensen solid medium assessed as growth inhibition incubated with compound dissolved in water measured after 4 weeks Mycobacterium tuberculosis H37Rv 50.3 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL289277
FDA SRS KA46RNI6HN
PDB EMO
PubChem 3220
SureChEMBL SCHEMBL177689
ZINC ZINC03824868