Synonyms
UNII 632XD903SP
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 LNTHITQWFMADLM-UHFFFAOYSA-N
Smiles OC(=O)c1cc(O)c(O)c(O)c1
InChI
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6O5
Molecular Weight 170.12
AlogP 0.73
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 97.99
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 12.0
Assay Description Organism Bioactivity Reference
Nematotoxic activity against freshly hatched Meloidogyne incognita J2 (root-knot nematode) isolated from tomato roots assessed as induction of nematode paralysis measured 24 hr after immersion in compound test solutions Meloidogyne incognita 1000.0 ug.mL-1
Antifungal activity against Diplodia seriata BoF98-1 assessed as growth inhibition measured after 1 to 10 days Diplodia seriata 24.0 %
Antifungal activity against Diplodia seriata BoF99-1 assessed as growth inhibition measured after 1 to 10 days Diplodia seriata 24.0 %
Antifungal activity against Diplodia seriata LAT28 assessed as growth inhibition measured after 1 to 10 days Diplodia seriata 24.0 %
Antifungal activity against Lasiodiplodia theobromae CBS116460 assessed as growth inhibition measured after 1 to 10 days Lasiodiplodia theobromae 24.0 %
Antifungal activity against Diplodia seriata PLU03 assessed as growth inhibition measured after 1 to 10 days Diplodia seriata 24.0 %
Antifungal activity against Diplodia mutila BRA08 assessed as growth inhibition measured after 1 to 10 days Diplodia mutila 24.0 %
Antifungal activity against Neofusicoccum luteum CBS110299 assessed as growth inhibition measured after 1 to 10 days Neofusicoccum luteum 14.0 %
Antifungal activity against Neofusicoccum parvum PER20 assessed as growth inhibition measured after 1 to 10 days Neofusicoccum parvum 14.0 %
Antifungal activity against Neofusicoccum parvum Bp0014 assessed as growth inhibition measured after 1 to 10 days Neofusicoccum parvum 14.0 %
Antifungal activity against Botryosphaeria dothidea OGE14 assessed as growth inhibition measured after 1 to 10 days relative to control Botryosphaeria dothidea 14.0 %
Antifungal activity against Togninia minima SO21 assessed as susceptibility at 500 uM measured after 1 to 10 days Togninia minima None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 2% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 5% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 2% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 5% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 10 uM by spectrophotometric analysis None 91.02 %
Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate assessed as p-nitrophenol release from substrate after 30 min Homo sapiens 112000.0 nM
Antioxidant activity assessed as DPPH radical scavenging activity at 1 uM after 20 min by spectrophotometric analysis None 92.36 %
Inhibition of baker's yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate by spectrophotometry Saccharomyces cerevisiae 0.716
Antibacterial activity against Ralstonia solanacearum grown on potato semi-synthetic agar medium at 5 umol/disk by paper disk method Ralstonia solanacearum 12.0 mm
Antibacterial activity against Ralstonia solanacearum grown on potato semi-synthetic agar medium at 0.5 umol/disk by paper disk method Ralstonia solanacearum None
Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method Saccharomyces cerevisiae None Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method Saccharomyces cerevisiae 3200.0 ug.mL-1
Antioxidant activity assessed as DPPH free radical scavenging activity at 5 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 89.9 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 4 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 89.9 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 2 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 73.6 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 3 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 88.9 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 1 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 41.0 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 0.6 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 28.0 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 0.8 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 34.4 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 0.4 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 21.4 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 0.2 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 15.8 %
Antioxidant activity assessed as DPPH free radical scavenging activity at 0.1 ug/mL after 20 min by UV-Vis spectrophotometric analysis None 13.9 %
Antioxidant activity assessed as DPPH free radical scavenging activity after 20 min by UV-Vis spectrophotometric analysis None 21.4 %
Inhibition of xanthine oxidase assessed as conversion of xanthine to uric acid incubated for 3 min None 41700.0 nM
Antimicrobial activity against Candida albicans at 100 ug after 24 hr by disk diffusion method Candida albicans 7.0 mm
Antimicrobial activity against Corynebacterium accolens at 100 ug after 24 hr by disk diffusion method Corynebacterium accolens 7.0 mm
Antimicrobial activity against Staphylococcus aureus at 100 ug after 24 hr by disk diffusion method Staphylococcus aureus 7.0 mm
Antimicrobial activity against Pectobacterium carotovorum at 100 ug after 24 hr by disk diffusion method Pectobacterium carotovorum 13.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL288114
FDA SRS 632XD903SP
PDB GDE
PubChem 370
SureChEMBL SCHEMBL15012