PUERARIN

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Synonyms
Status
Molecule Category UNKNOWN
UNII Z9W8997416

Structure

InChI Key HKEAFJYKMMKDOR-VPRICQMDSA-N
Smiles O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
InChI
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20O9
Molecular Weight 416.38
AlogP 0.39
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 160.82
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 30.0
Assay Description Organism Bioactivity Reference
Inhibition of MAGL (unknown origin) at 5 mM after 10 mins relative to control Homo sapiens 52.0 %
Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay Homo sapiens 452.6 nM
Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay Homo sapiens 515.0 nM
Inhibition of alpha glucosidase (unknown origin) using alpha PNPG as substrate at 0.5 mg/mL preincubated for 15 mins followed by substrate addition measured after 15 mins relative to control Homo sapiens 78.28 %
Inhibition of alpha glucosidase (unknown origin) using alpha PNPG as substrate at 0.25 mg/mL preincubated for 15 mins followed by substrate addition measured after 15 mins relative to control Homo sapiens 41.49 %
Inhibition of alpha glucosidase (unknown origin) using alpha PNPG as substrate at 0.125 mg/mL preincubated for 15 mins followed by substrate addition measured after 15 mins relative to control Homo sapiens 21.85 %
Inhibition of alpha glucosidase (unknown origin) using alpha PNPG as substrate at 0.0625 mg/mL preincubated for 15 mins followed by substrate addition measured after 15 mins relative to control Homo sapiens 5.26 %
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 5.17 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 15.04 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -39.42 %
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 -0.08 % 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 -0.17 % 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 -0.08 % 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 -0.17 %

Cross References

Resources Reference
ChEBI 8633
ChEMBL CHEMBL486386
DrugBank DB12290
FDA SRS Z9W8997416
Human Metabolome Database HMDB0240265
KEGG C10524
PubChem 5281807
SureChEMBL SCHEMBL8581666
ZINC ZINC000004098745
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