Synonyms
UNII YAS4TBQ4OQ
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 VCMMXZQDRFWYSE-UHFFFAOYSA-N
Smiles CC1=CC(=O)c2c(O)cccc2C1=O
InChI
InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H8O3
Molecular Weight 188.18
AlogP 1.96
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 1.0
Heavy Atoms 14.0
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 100000.0 nM
Antifeedant activity against prestarved healthy third-instar larval stage of Achaea janata assessed as area of leaf consumed after 6 hr by conventional no-choice leaf-disk bioassay Achaea janata 23.97 microg/cm2
Antifeedant activity against prestarved healthy third-instar larval stage of Spodoptera litura assessed as area of leaf consumed after 6 hr by conventional no-choice leaf-disk bioassay Spodoptera litura 43.71 microg/cm2
Protection of intact cabbage plants from Trichoplusia ni (cabbage looper) measured as reduction in weight of larvae by lopper in green house for 10 days (Rvb = 33.8 mg) Trichoplusia ni 12.7 mg
Protection of intact cabbage plants from Trichoplusia ni (cabbage looper) measured as leaf area consumed by lopper in green house for 10 days (Rvb = 8.5 cm'2) Trichoplusia ni 3.5 cm2
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 7.0 %
Antifeedant activity against Trichoplusia ni (cabbage looper) third-instar larvae stage assessed as concentrations causing 50% feeding deterrence by feeding deterrent bioassay Trichoplusia ni 3.3 microg/cm2
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 100.0 %
Antifeedant activity against third instar larvae of Achaea janata in compound treated fresh castor leaves assessed as consumption at 0.1% measured after 6 to 24 hr Achaea janata 35.69 %
Antifeedant activity against third-instar larvae of tobacco caterpillar Spodoptera litura in compound treated fresh castor leaves assessed as consumption at 0.1% measured after 6 to 24 hr Spodoptera litura 26.0 %
Toxicity in third instar larvae of Achaea janata assessed as mortality at 4 ug/insect measured after 4 to 28 days by topical bioassay Achaea janata 20.0 %
Toxicity in third-instar larvae of tobacco caterpillar Spodoptera litura assessed as mortality at 4 ug/insect measured after 4 to 28 days by topical bioassay Spodoptera litura 20.0 %
Antifeedant activity against third instar larvae of Achaea janata in compound treated fresh castor leaves assessed as consumption at 28 +/- 2 degC, relative humidity 65 +/- 5 measured after 6 to 24 hr Achaea janata 252.52 microg/cm2
Antifeedant activity against third-instar larvae of tobacco caterpillar Spodoptera litura in compound treated fresh castor leaves assessed as consumption at 28 +/- 2 degC, relative humidity 65 +/- 5 measured after 6 to 24 hr Spodoptera litura 335.52 microg/cm2
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 42.3 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 40.3 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL295316
FDA SRS YAS4TBQ4OQ
PubChem 10205
SureChEMBL SCHEMBL34186
ZINC ZINC00058187