PSORALEN

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Synonyms
Status
Molecule Category UNKNOWN
UNII KTZ7ZCN2EX
EPA CompTox DTXSID00216205

Structure

InChI Key ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Smiles O=c1ccc2cc3ccoc3cc2o1
InChI
InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H6O3
Molecular Weight 186.17
AlogP 2.54
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 43.35
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Antimutagenic activity in Salmonella Typhimurium T98 assessed as inhibition of 2-aminoanthracene-induced mutation at 600 ug/plate after 72 hrs in presence of Ames S-9 fraction Salmonella enterica subsp. enterica serovar Typhimurium 60.0 %
Inhibition of calf thymus DNA topoisomerase 1 assessed as pUC19 DNA relaxation at 20 uM by gel electrophoresis Bos taurus 100.0 %
Antitrypanosomal activity against Trypanosoma brucei brucei at 167 uM Trypanosoma brucei brucei 50.3 %
Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylation Homo sapiens 600.0 nM
Inhibition of NF-KB p50 subunit/DNA interaction after 20 mins by EMSA None 3.0 nM
Inhibition of recombinant human BACE1 using Rh-EVNLDAEFK as substrate at 500 uM after 60 mins by fluorescence quenching assay Homo sapiens 19.3 %
Inhibition of alpha-MSH-stimulated melanogenesis in mouse B16 cells assessed as melanin release after 72 hrs Mus musculus 200.0 ug.mL-1
Inhibition of recombinant human CYP1A1 expressed in baker's yeast-derived microsomes (Sacchrosomes) at 10 uM using 7-ethoxyresorufin substrate by EROD assay relative to control Homo sapiens 69.0 %
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 -9.6 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 32.3 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 13.52 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 9.673 %
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 0.02 % 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 0.83 % 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 0.06 % 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 0.06 % 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 0.02 % 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 0.83 %

Cross References

Resources Reference
ChEBI 27616
ChEMBL CHEMBL164660
FDA SRS KTZ7ZCN2EX
Human Metabolome Database HMDB0034272
KEGG C09305
PubChem 6199
SureChEMBL SCHEMBL17835
ZINC ZINC000000120283
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