GUAIACOL

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Synonyms
UNII 6JKA7MAH9C
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 LHGVFZTZFXWLCP-UHFFFAOYSA-N
Smiles COc1ccccc1O
InChI
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O2
Molecular Weight 124.14
AlogP 1.57
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 29.46
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 9.0
Assay Description Organism Bioactivity Reference
Oviposition deterrent activity against adult female Trichoplusia ni (cabbage looper) moths introduced along with male moths into oviposition cage containing compound pretreated cabbage leaves assessed as eggs laying on the leaf disks at 0.25% after 48 hr by oviposition choice bioassay Trichoplusia ni None
Toxicity against third-instar larval stage of Trichoplusia ni (cabbage looper) assessed as mortality at 0.25% measured after 24 hr by contact toxicity bioassay Trichoplusia ni None
Feeding deterrent activity against freshly molted third-instar larval stage of Trichoplusia ni (cabbage looper) after 3 to 5 hr by leaf disk choice bioassay Trichoplusia ni None
Feeding deterrent activity against freshly molted third-instar larval stage of Trichoplusia ni (cabbage looper), Trichoplusia ni at 50 ug/cm'2 after 3 to 5 hr by leaf disk choice bioassay Trichoplusia ni -7.5 %
Decrease in Diplodia seriata (Schwein.) Shoemaker ligninolytic enzyme production assessed as pectinase activity using pectin as substrate at 15 mM measured at 28 degC after 4 days Diplodia seriata 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 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 Botryosphaeria dothidea ligninolytic enzyme production assessed as laccase activity using ABTS as substrate at 1 mM measured at 28 degC after 4 days Botryosphaeria dothidea None
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 20 mM measured at 28 degC after 4 days Neofusicoccum ribis None
Inhibition of Lasiodiplodia theobromae mycelium growth at 15 mM measured at 28 degC after 4 days Lasiodiplodia theobromae 100.0 %
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 CHEMBL13766
FDA SRS 6JKA7MAH9C
PDB JZ3
PubChem 460
SureChEMBL SCHEMBL21626
CONTENTS