Synonyms
UNII 8R1V1STN48
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-DZGCQCFKSA-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+/m0/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
Phytotoxic activity against Trifolium repens assessed as inhibition of hypocotyl growth at 22 +/-2 degC after 72 hr Trifolium repens 169000.0 nM
Phytotoxic activity against Amaranthus retroflexus assessed as inhibition of hypocotyl growth at 22 +/-2 degC after 72 hr Amaranthus retroflexus 9296000.0 nM
Phytotoxic activity against Sinapis alba assessed as inhibition of hypocotyl growth at 22 +/-2 degC after 72 hr Sinapis alba 780000.0 nM
Phytotoxic activity against Plantago lanceolata assessed as inhibition of hypocotyl growth at 22 +/-2 degC after 72 hr Plantago lanceolata 360000.0 nM
Phytotoxic activity against Lolium perenne (perennial ryegrass) assessed as inhibition of hypocotyl growth at 22 +/-2 degC after 72 hr Lolium perenne 120000.0 nM
Phytotoxic activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of hypocotyl growth at 22 +/-2 degC after 72 hr Echinochloa crus-galli 148000.0 nM
Phytotoxic activity against Achillea millefolium assessed as inhibition of hypocotyl growth at 22 +/-2 degC after 72 hr Achillea millefolium 527000.0 nM
Phytotoxic activity against Trifolium repens assessed as inhibition of root growth at 22 +/-2 degC after 72 hr Trifolium repens 433000.0 nM
Phytotoxic activity against Amaranthus retroflexus assessed as inhibition of root growth at 22 +/-2 degC after 72 hr Amaranthus retroflexus 2830000.0 nM
Phytotoxic activity against Sinapis alba assessed as inhibition of root growth at 22 +/-2 degC after 72 hr Sinapis alba 445000.0 nM
Phytotoxic activity against Plantago lanceolata assessed as inhibition of root growth at 22 +/-2 degC after 72 hr Plantago lanceolata 55000.0 nM
Phytotoxic activity against Lolium perenne (perennial ryegrass) assessed as inhibition of root growth at 22 +/-2 degC after 72 hr Lolium perenne 377000.0 nM
Phytotoxic activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root growth at 22 +/-2 degC after 72 hr Echinochloa crus-galli 362000.0 nM
Phytotoxic activity against Achillea millefolium assessed as inhibition of root growth at 22 +/-2 degC after 72 hr Achillea millefolium 472000.0 nM
Antioxidant activity in liposomal model assessed as inhibition of Fe2 ions-induced lipid peroxidation None 1.79
Antifungal activity against Penicillium sp. at 12.5 to 25 ug/ml after 96 hr by spectrophotometry Penicillium sp. None
Antifungal activity against Aspergillus niger at 12.5 to 25 ug/ml after 96 hr by spectrophotometry Aspergillus niger None
Antifungal activity against Fusarium oxysporum at 12.5 to 25 ug/ml after 96 hr by spectrophotometry Fusarium oxysporum None
Antifungal activity against Hypocrea rufa at 12.5 to 25 ug/ml after 96 hr by spectrophotometry Hypocrea rufa None
Antifungal activity against Trichoderma reesei at 12.5 to 25 ug/ml after 96 hr by spectrophotometry Trichoderma reesei None
Bactericidal activity against Pseudomonas fluorescens at 3.1 ug/ml after 24 hr by BacLight bacterial viability fluorescence assay Pseudomonas fluorescens None
Bactericidal activity against Erwinia amylovora at 1.6 ug/ml after 24 hr by BacLight bacterial viability fluorescence assay Erwinia amylovora None
Bactericidal activity against Pectobacterium carotovorum at 3.1 ug/ml after 24 hr by BacLight bacterial viability fluorescence assay Pectobacterium carotovorum None
Bactericidal activity against Xanthomonas euvesicatoria at 6.3 ug/ml after 24 hr by BacLight bacterial viability fluorescence assay Xanthomonas euvesicatoria None
Antibacterial activity against Pectobacterium carotovorum after 24 hr by spectrophotometry Pectobacterium carotovorum 1.6 ug.mL-1
Antibacterial activity against Erwinia amylovora after 24 hr by spectrophotometry Erwinia amylovora 1.6 ug.mL-1
Antibacterial activity against Xanthomonas campestris pv. vesicatoria after 24 hr by spectrophotometry Xanthomonas campestris 1.6 ug.mL-1
Antibacterial activity against Pseudomonas fluorescens after 24 hr by spectrophotometry Pseudomonas fluorescens 1.6 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL311498
FDA SRS 8R1V1STN48
PDB KXN
PubChem 9064
SureChEMBL SCHEMBL19741
ZINC ZINC00119983