HEXYLRESORCINOL

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Synonyms
Status
Molecule Category UNKNOWN
ATC R02AA12
UNII R9QTB5E82N
EPA CompTox DTXSID1020699

Structure

InChI Key WFJIVOKAWHGMBH-UHFFFAOYSA-N
Smiles CCCCCCc1ccc(O)cc1O
InChI
InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O2
Molecular Weight 194.27
AlogP 3.22
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 40.46
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Inhibition of mushroom tyrosine kinase assessed as oxidation of 0.25 mM L-3,4-dihydroxyphenylalanine Agaricus bisporus 980.0 nM
PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to Identify Inhibitors of Trypanosoma cruzi Replication. (Class of assay: confirmatory) [Related pubchem assays: 1885, 1968 ] None 781.0 nM
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 115.46 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 84.11 %
Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as dopachrome formation after 5 mins by spectrophotometry Agaricus bisporus 560.0 nM
Inhibition of tyrosinase (unknown origin) using L-DOPA as substrate assessed as formation of dopachrome by spectrophotometric analysis Homo sapiens 560.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 9.12 %
Inhibition of mushroom tyrosinase using TBC as substrate by spectrophotometric method Agaricus bisporus 610.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 15.77 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 27.22 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.01 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.04 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.01 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.04 %

Cross References

Resources Reference
ChEBI 93749
ChEMBL CHEMBL443605
DrugBank DB11254
DrugCentral 1374
FDA SRS R9QTB5E82N
Human Metabolome Database HMDB0032567
PubChem 3610
SureChEMBL SCHEMBL29107
ZINC ZINC000001576892
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