INDOLE-3-CARBINOL

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Synonyms
Status
Molecule Category UNKNOWN
UNII C11E72455F
EPA CompTox DTXSID7031458

Structure

InChI Key IVYPNXXAYMYVSP-UHFFFAOYSA-N
Smiles OCc1c[nH]c2ccccc12
InChI
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9NO
Molecular Weight 147.18
AlogP 1.66
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 36.02
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 11.0
Assay Description Organism Bioactivity Reference
Inhibition of electric eel AChE at 2 mg/ml by Ellman's method Electrophorus electricus -4.82 %
Inhibition of horse BChE at 2 mg/ml by Ellman's method Equus caballus 9.11 %
Antifungal activity against Leptosphaeria maculans assessed as mycelial radial growth inhibition on potato dextrose agar at 0.10 mM relative to control Leptosphaeria maculans 19.0 %
Antifungal activity against Leptosphaeria maculans assessed as mycelial radial growth inhibition on potato dextrose agar at 0.20 mM relative to control Leptosphaeria maculans 27.0 %
Antifungal activity against Leptosphaeria maculans assessed as mycelial radial growth inhibition on potato dextrose agar at 0.50 mM relative to control Leptosphaeria maculans 52.0 %
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 88.32 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 121.9 %
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 0.78 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -27.37 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 5.975 %
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 0.35 % 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 1.16 % 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 1.16 % 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 0.35 %

Cross References

Resources Reference
ChEBI 24814
ChEMBL CHEMBL155625
DrugBank DB12881
FDA SRS C11E72455F
Human Metabolome Database HMDB0005785
Guide to Pharmacology 10047
PDB FXK
PubChem 3712
SureChEMBL SCHEMBL195520
ZINC ZINC000000158743
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