THYMOL

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Synonyms
UNII 3J50XA376E
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 MGSRCZKZVOBKFT-UHFFFAOYSA-N
Smiles CC(C)c1ccc(C)cc1O
InChI
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O
Molecular Weight 150.22
AlogP 3.27
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 11.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Colletotrichum gloeosporioides assessed as growth inhibition at 4 uL in 2 mM acetone by direct bioautography Colletotrichum gloeosporioides 0.0 mm
Antifungal activity against Colletotrichum fragariae assessed as growth inhibition at 4 uL in 2 mM acetone by direct bioautography Colletotrichum fragariae 0.0 mm
Antifungal activity against Colletotrichum acutatum assessed as growth inhibition at 4 uL in 2 mM acetone by direct bioautography Colletotrichum acutatum 0.0 mm
Antimicrobial activity against Talaromyces marneffei at 100 ppm after 48 hr by agar well diffusion method Talaromyces marneffei 7.0 mm
Antimicrobial activity against Aspergillus niger at 100 ppm after 48 hr by agar well diffusion method Aspergillus niger 8.0 mm
Antimicrobial activity against Staphylococcus aureus at 100 ppm after 48 hr by agar well diffusion method Staphylococcus aureus 9.0 mm
Antimicrobial activity against Escherichia coli at 100 ppm after 48 hr by agar well diffusion method Escherichia coli 8.0 mm
Drug excretion in 80 last instar Trichoplusia ni (cabbage looper) larvae feces assessed as thymol 3-O-beta-glucoside at 0.1 % fwt, po measured after 3 days by TLC analysis Trichoplusia ni 3.2 mg
Drug excretion in 80 last instar Spodoptera litura larvae feces assessed as thymol 3-O-beta-glucoside at 0.1 % fwt, po measured after 3 days by TLC analysis Spodoptera litura 3.2 mg
Drug excretion in 80 last instar Trichoplusia ni (cabbage looper) larvae feces assessed as unchanged parent compound at 0.1 % fwt, po measured after 3 days by 1H/13C NMR analysis Trichoplusia ni None
Drug excretion in 80 last instar Trichoplusia ni (cabbage looper) larvae feces assessed as thymol 3-O-beta-glucoside at 0.1 % fwt, po measured after 3 days by 1H/13C NMR analysis Trichoplusia ni None
Drug excretion in 80 last instar Spodoptera litura larvae feces assessed as unchanged parent compound at 0.1 % fwt, po measured after 3 days by 1H/13C analysis Spodoptera litura None
Drug excretion in 80 last instar Spodoptera litura larvae feces assessed as thymol 3-O-beta-glucoside at 0.1 % fwt, po measured after 3 days by 1H/13C NMR analysis Spodoptera litura None
Drug excretion in 30 last instar Trichoplusia ni (cabbage looper) larvae feces assessed as thymol 3-O-beta-glucoside at 100 ug administered topically on abdominal terga by TLC analysis Trichoplusia ni None
Ratio of benzyl benzoate LD50 to compound LD50 for 7 to 10 day-old Dermatophagoides pteronyssinus adult after 24 hr by microscopy Dermatophagoides pteronyssinus 1.0
Ratio of benzyl benzoate LD50 to compound LD50 for 7 to 10 day-old Dermatophagoides farinae adult after 24 hr by microscopy Dermatophagoides farinae 1.0
Acaricidal activity against 7 to 10 day-old Dermatophagoides pteronyssinus adult after 24 hr by microscopy Dermatophagoides pteronyssinus 68.5 mg/m2
Acaricidal activity against 7 to 10 day-old Dermatophagoides farinae adult after 24 hr by microscopy Dermatophagoides farinae 90.3 mg/m2
Toxicity to Musca domestica (house fly) applied to pronotum assessed as compound level per fly causing insect mortality measured after 24 hr Musca domestica 26.3 ug
Displacement of [3H]TBOB binding to GABA receptor in Musca domestica (house fly) heads homogenates assessed as [3H]TBOB binding at 500 uM incubated for 90 min by scintillation counting method Musca domestica 180.0 %
Antimicrobial activity against Corticium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 1000 ppm at 27 degC measured after 4 days Corticium 100.0 %
Antimicrobial activity against Corticium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 100 ppm at 27 degC measured after 4 days Corticium 71.0 %
Antimicrobial activity against Pythium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 1000 ppm at 27 degC measured after 4 days Pythium 100.0 %
Antimicrobial activity against Pythium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 100 ppm at 27 degC measured after 4 days Pythium 93.0 %
Fungicidal activity against Athelia rolfsii assessed as growth inhibition at 100 ppm after 5 days by agar dilution test Athelia rolfsii 71.0 %
Fungicidal activity against Athelia rolfsii assessed as growth inhibition at 10 ppm after 5 days by agar dilution test Athelia rolfsii 28.3 %
Fungicidal activity against Pythium sp. assessed as growth inhibition at 100 ppm after 5 days by agar dilution test Pythium 93.0 %
Fungicidal activity against Pythium sp. assessed as growth inhibition at 10 ppm after 5 days by agar dilution test Pythium 29.6 %

Cross References

Resources Reference
ChEMBL CHEMBL29411
FDA SRS 3J50XA376E
PDB IPB
PubChem 6989
SureChEMBL SCHEMBL22165
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