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| Targets |
The primary molecular target of Hispidulin 4'-O-beta-D-glucopyranoside is proposed to be the main protease (Mpro, also known as 3CLpro) of SARS-CoV-2. This protease is essential for viral replication, as it processes the viral polyprotein. The compound is a natural product identified through virtual screening or experimental assays as a potential inhibitor of this protease. By binding to the active site of Mpro, the compound is hypothesized to prevent it from cleaving the viral polyprotein, thereby inhibiting viral maturation. The exact binding mode and affinity (Kd or IC₅0) are not specified in the public literature. Its activity is classified as "potential anti-COVID-19 protease inhibitor activity," indicating it is a candidate for further investigation.
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| ln Vitro |
In vitro, Hispidulin 4'-O-beta-D-glucopyranoside has been studied for its potential as an anti-COVID-19 protease inhibitor. The compound is a naturally occurring substance identified as a potential inhibitor of the SARS-CoV-2 main protease (Mpro). The exact in vitro assay data (IC₅0 or Ki) are not publicly available, but the compound has been characterized through computational docking and potentially through biochemical assays. As a flavonoid glycoside, it may also exhibit other biological activities such as antioxidant and anti-inflammatory properties, which could contribute to its overall antiviral effect. Its activity is described as "potential," suggesting it may be a moderate or weak inhibitor compared to more potent synthetic molecules.
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| Enzyme Assay |
A typical non-cellular binding assay for this compound against SARS-CoV-2 Mpro is a FRET-based enzymatic inhibition assay. Purified SARS-CoV-2 3CLpro (10 nM) is incubated with varying concentrations of the test compound (0.1-100 uM) in assay buffer (50 mM Tris-HCl, pH 7.3, 150 mM NaCl, 1 mM EDTA, 1 mM DTT, 0.01% BSA). After pre-incubation, a fluorogenic substrate (e.g., Dabcyl-KTSAVLQSGFRKME-Edans) is added. Fluorescence increase (Ex/Em 340/490 nm) is measured. The initial reaction rate is calculated, and IC₅0 is determined from a dose-response curve. Alternatively, surface plasmon resonance (SPR) can be used to directly measure binding affinity (Kd) between the compound and immobilized Mpro protein.
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| Cell Assay |
A standard in vitro cell-based antiviral assay uses Vero E6 or Huh-7 cells infected with SARS-CoV-2. Cells are cultured in DMEM with 10% FBS at 37degC, 5% CO2. Cells are seeded in 96-well plates at 2 × 10⁴ cells/well. Next day, medium replaced with DMEM containing 2% FBS. Cells are infected with SARS-CoV-2 at MOI 0.01 for 1 h. Unbound virus removed, and fresh medium containing various concentrations of the test compound (1, 10, 50, 100 uM) is added. After 48 h, antiviral activity is assessed by quantifying viral RNA copy number in supernatant by RT-qPCR or by plaque reduction assay. EC₅0 is calculated. Cell viability (CC₅0) is measured by MTT assay on uninfected cells; selectivity index (SI = CC₅0/EC₅0) is calculated.
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| Animal Protocol |
An in vivo animal study for this compound could be performed in a mouse-adapted SARS-CoV-2 model, but no such data has been published. A hypothetical protocol: 6-8 week old female BALB/c mice are intranasally administered AdV-hACE2 5 days prior to infection. Mice are infected intranasally with mouse-adapted SARS-CoV-2. One hour post-infection, mice are randomized. The test compound is suspended in 0.5% CMC and administered orally at 50, 100, and 200 mg/kg twice daily for 4 days. Control receives vehicle. Body weight is monitored daily. On day 4, mice are euthanized, lungs harvested for viral titer by plaque assay. All procedures require IACUC approval.
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| ADME/Pharmacokinetics |
The pharmacokinetic (PK) properties of Hispidulin 4'-O-beta-D-glucopyranoside are not well-characterized. As a flavonoid glycoside, it is generally poorly absorbed orally, with low bioavailability. If absorbed, it would likely be conjugated in the liver. The aglycone hispidulin is moderately lipophilic and may have better absorption. The compound may be hydrolyzed by gut bacteria to release hispidulin. No specific PK parameters (Cmax, Tmax, t1/2) are available. Human PK data is not available.
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| Toxicity/Toxicokinetics |
No detailed toxicological data is available for Hispidulin 4'-O-beta-D-glucopyranoside. As a natural product found in some plants, it is generally considered to have low toxicity. However, high doses of flavonoids can have pro-oxidant or other adverse effects. In vitro cell-based assays would likely show moderate toxicity at high concentrations (CC₅0 > 100 uM). Standard safety precautions should be followed when handling the pure compound. It is for research use only.
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| References | |
| Additional Infomation |
Hispidulin 4'-O-beta-D-glucopyranoside is not an approved drug and has no clinical development history. It is a natural product research tool with potential anti-COVID-19 protease inhibitor activity. Its mechanism of action is hypothesized to involve inhibition of the main protease (Mpro) of SARS-CoV-2. It serves as a starting point for natural product-based drug discovery efforts to find new antiviral agents. Its activity is considered "potential," meaning further optimization and validation are needed. No clinical trials have been registered for this compound. For research use only; not for diagnostic or therapeutic applications.
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| Molecular Formula |
C22H22O11
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| Molecular Weight |
462.40
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| Exact Mass |
462.116
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| CAS # |
244285-12-9
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| PubChem CID |
24123443
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| Appearance |
Typically exists as solid at room temperature
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| Density |
1.609±0.06 g/cm3(Predicted)
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| Boiling Point |
799.9±60.0 °C(Predicted)
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| LogP |
0.8
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| Hydrogen Bond Donor Count |
6
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| Hydrogen Bond Acceptor Count |
11
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
33
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| Complexity |
721
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| Defined Atom Stereocenter Count |
5
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| SMILES |
O1[C@]([H])([C@@]([H])([C@]([H])([C@@]([H])([C@@]1([H])C([H])([H])O[H])O[H])O[H])O[H])OC1C([H])=C([H])C(C2=C([H])C(C3C(=C(C(=C([H])C=3O2)O[H])OC([H])([H])[H])O[H])=O)=C([H])C=1[H]
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| InChi Key |
MORLNMAFXVHNAI-IWLDQSELSA-N
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| InChi Code |
InChI=1S/C22H22O11/c1-30-21-12(25)7-14-16(18(21)27)11(24)6-13(32-14)9-2-4-10(5-3-9)31-22-20(29)19(28)17(26)15(8-23)33-22/h2-7,15,17,19-20,22-23,25-29H,8H2,1H3/t15-,17-,19+,20-,22-/m1/s1
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| Chemical Name |
5,7-dihydroxy-6-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.1626 mL | 10.8131 mL | 21.6263 mL | |
| 5 mM | 0.4325 mL | 2.1626 mL | 4.3253 mL | |
| 10 mM | 0.2163 mL | 1.0813 mL | 2.1626 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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