PTEROSTILBENE

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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 VLEUZFDZJKSGMX-ONEGZZNKSA-N
Smiles COc1cc(OC)cc(\C=C\c2ccc(O)cc2)c1
InChI
InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16O3
Molecular Weight 256.3
AlogP 3.54
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 38.69
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Diplodia seriata assessed as mycelium seemed to be halted measured after 2 days environmental scanning electron microscopy Diplodia seriata None
Antifungal activity against Diplodia seriata assessed as mycelium denser around the initial plug and colonizing measured after 2 days by macroscopic analysis Diplodia seriata None
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 measured after 1 to 10 days Eutypa lata 251000.0 nM
Antifungal activity against Neofusicoccum parvum assessed as growth inhibition measured after 1 to 10 days Neofusicoccum parvum 250000.0 nM
Antifungal activity against Diplodia seriata assessed as growth inhibition measured after 1 to 10 days Diplodia seriata 163000.0 nM
Antifungal activity against Neofusicoccum parvum assessed as growth inhibition at 500 uM measured after 1 to 10 days relative to control Neofusicoccum parvum None
Antifungal activity against Diplodia seriata assessed as growth inhibition at 500 uM measured after 1 to 10 days relative to control Diplodia seriata None
Antifungal activity against Togninia minima SO21 assessed as susceptibility at 500 uM measured after 1 to 10 days Togninia minima None
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition after 72 hr by NCCLS M27-A broth microdilution method Botryotinia fuckeliana None
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition after 48 hr by NCCLS M27-A broth microdilution method Botryotinia fuckeliana None
Antifungal activity against Phomopsis obscurans assessed as growth inhibition at 30 uM after 144 hr by NCCLS M27-A broth microdilution method Phomopsis obscurans None
Octanol-water partition coefficient, log P of the compound by HPLC analysis None 3.15
Antioxidant activity assessed as inhibition rate constant for reaction with peroxyl radicals None 13.0 10'4L/mol/s
Antioxidant activity assessed as decrease in initial quantity of DPPH measured up to 6 hr by spectrophotometric analysis None 1220.0 nM
Antioxidant activity in Rattus norvegicus Wistar (rat) liver microsomes assessed as inhibition of Fe2+/ascorbate-induced lipid peroxidation incubated for 10 min prior to Fe2+/ascorbate induction measured after 60 min by TBARS assay Rattus norvegicus 355000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL83527
PubChem 5281727
SureChEMBL SCHEMBL20063
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