SINAPINATE

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Synonyms
UNII P0I60993EC
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 PCMORTLOPMLEFB-ONEGZZNKSA-N
Smiles COc1cc(\C=C\C(=O)O)cc(OC)c1O
InChI
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O5
Molecular Weight 224.21
AlogP 1.65
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 75.99
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 16.0
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
Inhibition of yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 min before substrate addition and measured after 10 min by spectrophotometry Saccharomyces cerevisiae 145300.0 nM
Antibacterial activity against Ralstonia solanacearum grown on potato semi-synthetic agar medium at 5 umol/disk by paper disk method Ralstonia solanacearum None
Antibacterial activity against Ralstonia solanacearum grown on potato semi-synthetic agar medium at 0.5 umol/disk by paper disk method Ralstonia solanacearum None
Antimicrobial activity against Streptococcus pyogenes 10535 assessed as growth inhibition after 24 hr by serial dilution method Streptococcus pyogenes 125.0 ug.mL-1
Antimicrobial activity against Staphylococcus aureus 209 assessed as growth inhibition after 24 hr by serial dilution method Staphylococcus aureus 125.0 ug.mL-1
Inhibition of autoxidation of pure triacylglycerols of sunflower oil at 1 mM by iodometric analysis None None
Antioxidant activity assessed as DPPH radical scavenging activity at 3.6 mM after 20 min None 69.62 %
Antioxidant activity assessed as DPPH radical scavenging activity at 3.6 mM after 10 min None 69.03 %
Antioxidant activity assessed as DPPH radical scavenging activity at 1.8 mM after 20 min None 31.91 %
Antioxidant activity assessed as DPPH radical scavenging activity at 0.9 mM after 20 min None 17.22 %
Antioxidant activity assessed as DPPH radical scavenging activity at 1.8 mM after 10 min None 26.5 %
Antioxidant activity assessed as DPPH radical scavenging activity at 0.9 mM after 10 min None 16.1 %

Cross References

Resources Reference
ChEMBL CHEMBL109341
FDA SRS P0I60993EC
PDB SXX
PubChem 637775
SureChEMBL SCHEMBL37312
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