VANILLIC ACID

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Synonyms
UNII GM8Q3JM2Y8
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 WKOLLVMJNQIZCI-UHFFFAOYSA-N
Smiles COc1cc(ccc1O)C(=O)O
InChI
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O4
Molecular Weight 168.15
AlogP 1.2
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 66.76
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 12.0
Assay Description Organism Bioactivity Reference
Nematotoxic activity against freshly hatched Meloidogyne incognita J2 (root-knot nematode) isolated from tomato roots assessed as induction of nematode paralysis measured 24 hr after immersion in compound test solutions Meloidogyne incognita 1000.0 ug.mL-1
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
Antifeedant activity against Hylobius abietis (pine weevil ) in compound pre-treated Scots pine twig at 50 mM measured after 24 hr by two-choice laboratory bioassay Hylobius abietis 48.0 %
Inhibition of tyrosinase activity in Oryza sativa Indica (rice) bran using L-tyrosine as substrate at 0.5 umol/ml after 60 min by spectrophotometric analysis Oryza sativa None
Decrease in Botryosphaeria dothidea ligninolytic enzyme production assessed as pectinase activity using pectin as substrate at 1 mM measured at 28 degC after 4 days Botryosphaeria dothidea None
Decrease in Neofusicoccum ribis ligninolytic enzyme production assessed as pectinase activity using pectin as substrate measured at 28 degC after 4 days Neofusicoccum ribis None
Decrease in Lasiodiplodia theobromae ligninolytic enzyme production assessed as pectinase activity using pectin as substrate at 25 mM measured at 28 degC after 4 days Lasiodiplodia theobromae 57.0 %
Decrease in Botryosphaeria dothidea ligninolytic enzyme production assessed as laccase activity using ABTS as substrate at 15 mM measured at 28 degC after 4 days Botryosphaeria dothidea None
Decrease in Botryosphaeria dothidea ligninolytic enzyme production assessed as laccase activity using ABTS as substrate at 5 mM measured at 28 degC after 4 days Botryosphaeria dothidea None
Decrease in Botryosphaeria dothidea ligninolytic enzyme production assessed as laccase activity using ABTS as substrate measured at 28 degC after 4 days Botryosphaeria dothidea None
Decrease in Lasiodiplodia theobromae ligninolytic enzyme production assessed as laccase activity using ABTS as substrate at 1 mM measured at 28 degC after 4 days Lasiodiplodia theobromae 58.0 %
Decrease in Lasiodiplodia theobromae mycelium biomass production measured at 28 degC after 4 days by gravimetric analysis Lasiodiplodia theobromae 58.0 %
Decrease in Diplodia seriata (Schwein.) Shoemaker mycelium biomass production measured at 28 degC after 4 days by gravimetric analysis Diplodia seriata 58.0 %
Decrease in Neofusicoccum ribis mycelium biomass production at 25 mM measured at 28 degC after 4 days by gravimetric analysis Neofusicoccum ribis 50.0 %
Inhibition of Botryosphaeria dothidea mycelium growth at 25 mM measured at 28 degC after 4 days Botryosphaeria dothidea 93.0 %
Inhibition of Diplodia seriata (Schwein.) Shoemaker mycelium growth at 15 mM measured at 28 degC after 4 days Diplodia seriata None
Inhibition of Neofusicoccum ribis mycelium growth at 25 mM measured at 28 degC after 4 days Neofusicoccum ribis 83.0 %
Inhibition of Lasiodiplodia theobromae mycelium growth at 25 mM measured at 28 degC after 4 days Lasiodiplodia theobromae 52.0 %
Inhibition of Lasiodiplodia theobromae mycelium growth measured at 28 degC after 4 days Lasiodiplodia theobromae 5000000.0 nM
Inhibition of Neofusicoccum ribis mycelium growth measured at 28 degC after 4 days Neofusicoccum ribis 5000000.0 nM
Inhibition of Diplodia seriata (Schwein.) Shoemaker mycelium growth measured at 28 degC after 4 days Diplodia seriata 5000000.0 nM
Inhibition of Botryosphaeria dothidea mycelium growth measured at 28 degC after 4 days Botryosphaeria dothidea 5000000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL120568
FDA SRS GM8Q3JM2Y8
PubChem 8468
SureChEMBL SCHEMBL26179
CONTENTS