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| Other Sizes |
| Targets |
Ethyl Vanillate targets 17β-hydroxysteroid dehydrogenase type 2 (17β-HSD2) with an IC50 of 1.3 μM. It also targets fungal growth as a fungicidal agent. The compound exhibits antioxidant activity. Its mechanism involves inhibition of 17β-HSD2 enzyme activity and antifungal effects. The compound's antioxidant properties contribute to its food preservation applications.
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| ln Vitro |
In vitro, Ethyl Vanillate inhibits 17β-HSD2 with an IC50 of 1.3 μM. It exhibits potent antioxidant activity. The compound is a fungicidal agent. Its antioxidant, antifungal, and enzyme inhibitory activities have been characterized in various in vitro assays. Ethyl Vanillate is a vanillin analog and flavoring agent.
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| ln Vivo |
In vivo, Ethyl Vanillate is used as a flavoring agent and food preservative. It exhibits antioxidant activity that helps preserve food products. The compound's fungicidal properties may have applications in preventing fungal growth. Further in vivo studies are needed to fully characterize its pharmacokinetic and pharmacodynamic properties.
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| Enzyme Assay |
In vitro enzyme assays for Ethyl Vanillate involve measuring 17β-HSD2 inhibition. 17β-HSD2 activity is assessed using suitable substrates, and the compound is added at varying concentrations. IC50 values are calculated from dose-response curves (IC50 = 1.3 μM). Antioxidant activity is assessed using DPPH or other free radical scavenging assays. Antifungal activity is assessed by determining minimum inhibitory concentration (MIC) against fungal strains.
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| Cell Assay |
In vitro cell-based assays for Ethyl Vanillate are conducted in various cell lines. Cells are cultured in appropriate media at 37°C with 5% CO2 and treated with the compound at varying concentrations. 17β-HSD2 inhibition is assessed by measuring enzyme activity in cell lysates. Antioxidant activity is assessed by measuring intracellular ROS levels. Cell viability is assessed by standard assays. Experiments are performed in triplicate with appropriate positive and negative controls.
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| Animal Protocol |
Ethyl Vanillate in vivo studies are limited as the compound is primarily a flavoring agent and food preservative. For toxicological evaluation, animals are administered the compound via oral administration. Antioxidant effects and systemic exposure are assessed. Animals are monitored for clinical signs. Tissues and blood samples are collected for biochemical analysis at study endpoints. Studies are conducted in accordance with institutional animal care guidelines.
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| ADME/Pharmacokinetics |
Ethyl Vanillate (MW 196.20 g/mol, C10H12O4) is a phenolic ester derivative of vanillic acid. It is a flavoring agent with strong antioxidant activity. The compound is soluble in organic solvents. It is stable under recommended storage conditions. Ethyl Vanillate inhibits 17β-HSD2 with an IC50 of 1.3 μM. Pharmacokinetic parameters such as half-life, bioavailability, and tissue distribution would be determined in species-specific studies.
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| Toxicity/Toxicokinetics |
Ethyl Vanillate is generally recognized as safe as a flavoring agent. The compound exhibits potent antioxidant and fungicidal activities. No significant adverse effects have been reported in the available literature at research-use concentrations. The compound is intended for research use only. Standard safety precautions should be followed when handling. Comprehensive toxicological evaluation would be required for therapeutic development.
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| Additional Infomation |
Ethyl vanillic acid is a methoxybenzoic acid. It has been reported that ethyl vanillic acid is present in tobacco, and relevant data is available for reference.
Ethyl Vanillate (Bourbonal) is a phenolic ester derivative of vanillic acid and a flavoring agent with strong antioxidant activity. It is a fungicidal agent that inhibits 17β-HSD2 with an IC50 of 1.3 μM. The compound is used for preserving food products. Its molecular formula is C10H12O4 with a molecular weight of 196.20 g/mol.All applications are limited to non-human research use. |
| Molecular Formula |
C10H12O4
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|---|---|
| Molecular Weight |
196.1999
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| Exact Mass |
196.073
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| CAS # |
617-05-0
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| PubChem CID |
12038
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| Appearance |
Typically exists as solid at room temperature
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
292.0±0.0 °C at 760 mmHg
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| Melting Point |
43-45°C
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| Flash Point |
122.4±15.8 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
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| Index of Refraction |
1.528
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| LogP |
2.07
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
14
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| Complexity |
193
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O(C([H])([H])C([H])([H])[H])C(C1C([H])=C([H])C(=C(C=1[H])OC([H])([H])[H])O[H])=O
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| InChi Key |
MWAYRGBWOVHDDZ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3
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| Chemical Name |
ethyl 4-hydroxy-3-methoxybenzoate
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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) |
DMSO : ~100 mg/mL (~509.68 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (12.74 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (12.74 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (12.74 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.0968 mL | 25.4842 mL | 50.9684 mL | |
| 5 mM | 1.0194 mL | 5.0968 mL | 10.1937 mL | |
| 10 mM | 0.5097 mL | 2.5484 mL | 5.0968 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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