BETA CAROTENE

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII 01YAE03M7J
EPA CompTox DTXSID3020253

Structure

InChI Key OENHQHLEOONYIE-JLTXGRSLSA-N
Smiles CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChI
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H56
Molecular Weight 536.89
AlogP 12.61
Hydrogen Bond Acceptor 0.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 10.0
Polar Surface Area 0.0
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 40.0
Assay Description Organism Bioactivity Reference
Inhibition of TPA-induced Epstein-Barr virus early antigen activation in Raji cells at 1000 mol ratio/32 pmol TPA relative to control Human herpesvirus 4 8.6 %
Inhibition of TPA-induced Epstein-Barr virus early antigen activation in Raji cells at 500 mol ratio/32 pmol TPA relative to control Human herpesvirus 4 34.2 %
Inhibition of TPA-induced Epstein-Barr virus early antigen activation in Raji cells at 100 mol ratio/32 pmol TPA relative to control Human herpesvirus 4 82.1 %
Inhibition of TPA-induced Epstein-Barr virus early antigen activation in Raji cells at 10 mol ratio/32 pmol TPA relative to control Human herpesvirus 4 100.0 %
Inhibition of TPA-induced Epstein-Barr virus early antigen activation assessed as EBV-EA induction in Raji cells at 320 nM after 48 hrs relative to TPA Human herpesvirus 4 8.6 %
Inhibition of TPA-induced Epstein-Barr virus early antigen activation assessed as EBV-EA induction in Raji cells at 32 nM after 48 hrs relative to TPA Human herpesvirus 4 34.2 %
Inhibition of TPA-induced Epstein-Barr virus early antigen activation assessed as EBV-EA induction in Raji cells at 3.2 nM after 48 hrs relative to TPA Human herpesvirus 4 82.1 %
Inhibition of TPA-induced Epstein-Barr virus early antigen activation assessed as EBV-EA induction in Raji cells at 0.32 nM after 48 hrs relative to TPA Human herpesvirus 4 100.0 %
Inhibition of TPA-induced Epstein-Barr virus early antigen activation in Raji cells after 48 hrs Human herpesvirus 4 12.7 nM
Inhibition of TPA-induced Epstein-Barr virus early antigen in Raji cells at 1000 mol ratio/TPA relative to control Human herpesvirus 4 8.6 %
Inhibition of TPA-induced Epstein-Barr virus early antigen in Raji cells at 500 mol ratio/TPA relative to control Human herpesvirus 4 34.2 %
Inhibition of TPA-induced Epstein-Barr virus early antigen in Raji cells at 100 mol ratio/TPA relative to control Human herpesvirus 4 82.1 %
Inhibition of TPA-induced Epstein-Barr virus early antigen in Raji cells at 10 mol ratio/TPA relative to control Human herpesvirus 4 100.0 %
Inhibition of TPA-induced EBV-early antigen activation in human Raji cells at 1000 molar ratio after 48 hrs relative to TPA Human herpesvirus 4 8.6 %
Inhibition of TPA-induced EBV-early antigen activation in human Raji cells at 500 molar ratio after 48 hrs relative to TPA Human herpesvirus 4 34.2 %
Inhibition of TPA-induced EBV-early antigen activation in human Raji cells at 100 molar ratio after 48 hrs relative to TPA Human herpesvirus 4 82.1 %
Inhibition of TPA-induced EBV-early antigen activation in human Raji cells at 10 molar ratio after 48 hrs relative to TPA Human herpesvirus 4 100.0 %
Inhibition of TPA-induced EBV-early antigen activation in human Raji cells assessed as early antigen activation after 48 hrs relative to control Human herpesvirus 4 400.0 molar ratio
Inhibition of TPA-induced EBV-early antigen activation in human Raji cells at 32 nmol after 48 hrs relative to TPA Human herpesvirus 4 9.1 %
Inhibition of TPA-induced EBV-early antigen activation in human Raji cells at 16 nmol after 48 hrs relative to TPA Human herpesvirus 4 34.3 %
Inhibition of TPA-induced EBV-early antigen activation in human Raji cells at 3.2 nmol after 48 hrs relative to TPA Human herpesvirus 4 82.7 %
Inhibition of TPA-induced EBV-early antigen activation in human Raji cells at 0.32 nmol after 48 hrs relative to TPA Human herpesvirus 4 100.0 %
Inhibition of TPA-induced EBV-early antigen activation in human Raji cells per 32 pmol TPA after 48 hrs Human herpesvirus 4 400.0 molar ratio
Inhibition of 12-O-tetradecanoylphorbol-13-acetate-induced EBV-early antigen activation in human Raji cells assessed per 32 pmol TPA by immunofluorescence technique Human herpesvirus 4 400.0 molar ratio
Inhibition of 12-O-tetradecanoylphorbol-13-acetate-induced EBV-early antigen activation in human Raji cells assessed per 32 pmol TPA Human herpesvirus 4 400.0 molar ratio
Inhibition of 12-O-tetradecanoylphorbol-13-acetate-induced EBV-early antigen activation in human Raji cells assessed as EA activation per 32 pmol TPA after 48 hrs Human herpesvirus 4 400.0 molar ratio
Inhibition of TPA-induced EBV-early antigen activation in human Raji cells relative to TPA Human herpesvirus 4 397.0 molar ratio
Inhibition of 12-O-tetradecanoylphorbol 13-acetate-induced Epstein-Barr virus early antigen activation in human Raji cells assessed as EA induction at 1000 mol ratio relative to TPA Human herpesvirus 4 9.0 %
Inhibition of 12-O-tetradecanoylphorbol 13-acetate-induced Epstein-Barr virus early antigen activation in human Raji cells assessed as EA induction at 500 mol ratio relative to TPA Human herpesvirus 4 34.0 %
Inhibition of 12-O-tetradecanoylphorbol 13-acetate-induced Epstein-Barr virus early antigen activation in human Raji cells assessed as EA induction at 100 mol ratio relative to TPA Human herpesvirus 4 82.0 %
Inhibition of 12-O-tetradecanoylphorbol 13-acetate-induced Epstein-Barr virus early antigen activation in human Raji cells assessed as EA induction at 10 mol ratio relative to TPA Human herpesvirus 4 100.0 %
Inhibition of TPA-induced EBV early antigen activation at 32 uM Human herpesvirus 4 91.0 %
Inhibition of TPA-induced EBV early antigen activation at 16 uM Human herpesvirus 4 66.0 %
Inhibition of TPA-induced EBV early antigen activation at 3.2 uM Human herpesvirus 4 18.0 %
Inhibition of TPA-induced EBV early antigen activation at 0.32 uM Human herpesvirus 4 0.0 %
Cytotoxicity against human Raji cells assessed as cell viability at 1000 molar ratio Homo sapiens 70.0 %
Inhibition of TPA-induced EBV early antigen activation in human Raji cells relative to TPA Human herpesvirus 4 397.0 molar ratio
Inhibition of TPA-induced EBV early antigen activation in human Raji cells at 10 molar relative to TPA Human herpesvirus 4 100.0 %
Inhibition of TPA-induced EBV early antigen activation in human Raji cells at 100 molar relative to TPA Human herpesvirus 4 82.1 %
Inhibition of TPA-induced EBV early antigen activation in human Raji cells at 1000 molar relative to TPA Human herpesvirus 4 8.6 %
Inhibition of TPA-induced EBV early antigen activation in human Raji cells at 500 molar relative to TPA Human herpesvirus 4 34.2 %
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 9.952 %
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells Cricetulus griseus 616.6 nM
Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells Cricetulus griseus 340.0 nM
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 13.45 %
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 24.57 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -4.71 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 3.018 %
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 -0.02 % 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 -0.01 % 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 -0.02 %

Related Entries

Cross References

Resources Reference
ChEBI 17579
ChEMBL CHEMBL1293
DrugBank DB06755
DrugCentral 345
FDA SRS 01YAE03M7J
KEGG C02094
PDB BCR
PubChem 5280489
SureChEMBL SCHEMBL6151
ZINC ZINC000006845076
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