Synonyms
UNII 34PHS7TU43
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 PFTAWBLQPZVEMU-UKRRQHHQSA-N
Smiles O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3
InChI
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O6
Molecular Weight 290.27
AlogP 2.02
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 110.38
Molecular species NEUTRAL
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 Togninia minima SO21 assessed as susceptibility at 500 uM measured after 1 to 10 days Togninia minima None
Displacement of NLWAAQRYGRELRRMSD-K(FITC)-FVD from Bcl-2 (unknown origin) by fluorescence polarization assay Homo sapiens 100000.0 nM
Antioxidant activity in liposomal model assessed as inhibition of Fe2 ions-induced lipid peroxidation None 1.8
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 Solanum lycopersicum (tomato) assessed as inhibition of root differentiation at 250 ug/mL measured on day 14 relative to untreated control Solanum lycopersicum None
Phytotoxicity in Solanum lycopersicum (tomato) assessed as inhibition of shoot differentiation 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 Triticum aestivum (wheat) assessed as inhibition of root differentiation at 250 ug/mL measured on day 14 relative to untreated control Triticum aestivum None
Phytotoxicity in Triticum aestivum (wheat) assessed as inhibition of shoot differentiation at 250 ug/mL measured on day 14 relative to untreated control Triticum aestivum None
Phytotoxicity in Bassia scoparia assessed as inhibition of shoot differentiation at 250 ug/mL measured on day 14 relative to untreated control Bassia scoparia 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 Linaria genistifolia subsp. dalmatica assessed as inhibition of shoot differentiation at 250 ug/mL measured on day 14 relative to untreated control Linaria genistifolia subsp. dalmatica None
Phytotoxicity in Linaria genistifolia subsp. dalmatica assessed as inhibition of root differentiation at 250 ug/mL measured on day 14 relative to untreated control Linaria genistifolia subsp. dalmatica None
Phytotoxicity in Arabidopsis thaliana assessed as inhibition of shoot differentiation at 250 ug/mL measured on day 14 relative to untreated control Arabidopsis thaliana None
Phytotoxicity in Arabidopsis thaliana assessed as inhibition of root differentiation at 250 ug/mL measured on day 14 relative to untreated control Arabidopsis thaliana 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 Centaurea diffusa assessed as inhibition of root differentiation at 250 ug/mL measured on day 14 relative to untreated control Centaurea diffusa None
Phytotoxicity in Centaurea diffusa assessed as inhibition of shoot differentiation at 250 ug/mL measured on day 14 relative to untreated control Centaurea diffusa None
Phytotoxicity in Bassia scoparia assessed as inhibition of root differentiation at 250 ug/mL measured on day 14 relative to untreated control Bassia scoparia 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 Centaurea maculosa assessed as inhibition of root differentiation at 250 ug/mL measured on day 14 relative to untreated control Centaurea maculosa None
Phytotoxicity in Centaurea maculosa assessed as inhibition of shoot differentiation at 250 ug/mL measured on day 14 relative to untreated control Centaurea maculosa None
Inhibition of NADPH oxidase in Homo sapiens (human) HUVEC cells Homo sapiens 100000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL583912
FDA SRS 34PHS7TU43
PDB 28E
PubChem 72276
SureChEMBL SCHEMBL19412
ZINC ZINC00119988