Synonyms
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 IYRMWMYZSQPJKC-UHFFFAOYSA-N
Smiles OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3
InChI
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O6
Molecular Weight 286.24
AlogP 1.87
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 107.22
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
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 Eutypa lata BX1-10 assessed as growth inhibition at 500 uM measured after 1 to 10 days relative to control Eutypa lata None
Antifungal activity against Togninia minima SO21 assessed as susceptibility at 500 uM measured after 1 to 10 days Togninia minima None
Stimulation of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 30 mg/mL Cydia pomonella None
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 30 mg/mL Cydia pomonella None
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 60 mg/mL Cydia pomonella None
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 0.1 mg/mL Cydia pomonella None
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 1 mg/mL Cydia pomonella 25.0 %
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 10 mg/mL Cydia pomonella None
Inhibition of Avian myeloblastosis virus reverse transcriptase Avian myeloblastosis virus 72.6 %
Inhibition of baker's yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate by spectrophotometry Saccharomyces cerevisiae 1.08
Inhibition of Homo sapiens (human) cyclin-dependent kinase 6 Homo sapiens 22000.0 nM
Antioxidant activity assessed as inhibition of DPPH radical production after 30 min by spectrophotometric analysis None 2.51 ug.mL-1
Antioxidant activity assessed as inhibition of ABTS radical production after 10 min by spectrophotometric analysis None 1.03 ug.mL-1
Antioxidant activity assessed as inhibition of DPPH radical production after 30 min by microplate assay None 14.78 ug.mL-1
Antioxidant activity assessed as inhibition of DPPH radical production at 54.05 ug/ml after 30 min by microplate assay None 90.1 %
Inhibition ofRattus norvegicus alpha-glucosidase isolated from intestine using PNPG as substrate incubated for 15 min prior to substrate addition measured after 15 min by spectrophotometric analysis Rattus norvegicus 59540.0 nM
Inhibition ofRattus norvegicus alpha-glucosidase isolated from intestine using PNPG as substrate at 0.03 uM incubated for 15 min prior to substrate addition measured after 15 min by spectrophotometric analysis Rattus norvegicus 99.34 %
Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate incubated for 15 min prior to substrate addition measured after 15 min by spectrophotometric analysis Homo sapiens 61830.0 nM
Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate at 0.03 uM incubated for 15 min prior to substrate addition measured after 15 min by spectrophotometric analysis Homo sapiens 51.47 %
Antioxidant activity assessed as inhibition of DPPH radical production at 33 uM after 5 min by spectrophotometric analysis None 93.5 %
Antiamoebic activity against Entamoeba histolytica Entamoeba histolytica 7.93 ug.mL-1
Phytotoxicity in Solanum lycopersicum (tomato) assessed as inhibition of seed germination at 250 ug/mL measured on day 14 relative to untreated control Solanum lycopersicum None
Phytotoxicity in Triticum aestivum (wheat) assessed as inhibition of seed germination at 250 ug/mL measured on day 14 relative to untreated control Triticum aestivum None
Phytotoxicity in Linaria genistifolia subsp. dalmatica assessed as inhibition of seed germination at 250 ug/mL measured on day 14 relative to untreated control Linaria genistifolia subsp. dalmatica None
Phytotoxicity in Centaurea diffusa assessed as inhibition of seed germination at 250 ug/mL measured on day 14 relative to untreated control Centaurea diffusa None
Phytotoxicity in Arabidopsis thaliana assessed as inhibition of seed germination at 250 ug/mL measured on day 14 relative to untreated control Arabidopsis thaliana None
Phytotoxicity in Bassia scoparia assessed as inhibition of seed germination at 250 ug/mL measured on day 14 relative to untreated control Bassia scoparia None
Phytotoxicity in Centaurea maculosa assessed as inhibition of seed germination at 250 ug/mL measured on day 14 relative to untreated control Centaurea maculosa None
Phytotoxicity in Solanum lycopersicum (tomato) assessed as increase in mortality at 250 ug/mL measured on day 14 relative to untreated control Solanum lycopersicum None
Phytotoxicity in Triticum aestivum (wheat) assessed as increase in mortality at 250 ug/mL measured on day 14 relative to untreated control Triticum aestivum None
Phytotoxicity in Arabidopsis thaliana assessed as increase in mortality at 250 ug/mL measured on day 14 relative to untreated control Arabidopsis thaliana None
Phytotoxicity in Bassia scoparia assessed as increase in mortality at 250 ug/mL measured on day 14 relative to untreated control Bassia scoparia None
Phytotoxicity in Linaria genistifolia subsp. dalmatica assessed as increase in mortality at 250 ug/mL measured on day 14 relative to untreated control Linaria genistifolia subsp. dalmatica None
Phytotoxicity in Centaurea diffusa assessed as increase in mortality at 250 ug/mL measured on day 14 relative to untreated control Centaurea diffusa None
Phytotoxicity in Centaurea maculosa assessed as increase in mortality at 250 ug/mL measured on day 14 relative to untreated control Centaurea maculosa None
inhibition of Influenza A virus H3N2 neuraminidase Influenza A virus H3N2 38100.0 nM
Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 at 100 ug/ml measured every 24 hr by BACTEC 460 radiometric assay Mycobacterium tuberculosis H37Rv None
Inhibition of NADPH oxidase in Homo sapiens (human) HUVEC cells Homo sapiens 10000.0 nM
Inhibition of BACE1 (unknown origin) Homo sapiens 14700.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL150
PDB KMP
PubChem 5280863
SureChEMBL SCHEMBL18817
ZINC ZINC03869768