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| Targets |
5-Methylfurfural targets acetolactate synthase (EC 2.2.1.6) as an inhibitor. It also inhibits sodium L-lactate fermentation of Staphylococcus epidermidis. The compound has nematotoxic activity against Meloidogyne incognita (root-knot nematode) with an EC50 of 45.7 μg/mL. It can evoke skin inflammation and barrier disintegration. The compound degrades native DNA through the formation of single-strand breaks.
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| ln Vitro |
In vitro, 5-Methylfurfural exhibits nematotoxic activity against Meloidogyne incognita with an EC50 of 45.7 μg/mL. It inhibits sodium L-lactate fermentation of Staphylococcus epidermidis. The compound degrades native DNA through the formation of single-strand breaks. It can evoke skin inflammation and barrier disintegration in cell-based models. Its role as a Maillard reaction product and flavoring agent has been characterized.
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| ln Vivo |
In vivo, 5-Methylfurfural is a human metabolite found in various foods. It can predominantly evoke skin inflammation and barrier disintegration. The compound is used as a food additive and intermediate in agrochemical production. Its nematotoxic activity suggests potential for agricultural applications. Further in vivo studies are needed to fully characterize its toxicological and pharmacological properties.
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| Enzyme Assay |
In vitro enzyme assays for 5-Methylfurfural involve measuring acetolactate synthase inhibition. Enzyme activity is assessed by monitoring the conversion of substrates to products. The compound is added at varying concentrations, and IC50 or EC50 values are calculated from dose-response curves. For nematotoxicity studies, nematodes are treated with the compound and mortality is assessed (EC50 = 45.7 μg/mL). DNA damage is assessed by measuring single-strand breaks.
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| Cell Assay |
In vitro cell-based assays for 5-Methylfurfural are conducted in skin cells and other relevant cell types. Cells are cultured in appropriate media at 37°C with 5% CO2 and treated with the compound at varying concentrations. Skin inflammation is assessed by measuring cytokine production and barrier function markers. DNA damage is assessed by comet assay. Cell viability is assessed by standard assays. Experiments are performed in triplicate with appropriate positive and negative controls.
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| Animal Protocol |
5-Methylfurfural in vivo studies are conducted in animal models for toxicological evaluation. Animals are treated with the compound via oral administration or topical application. Skin inflammation and barrier function are assessed. For nematotoxicity studies, plant models infected with nematodes are used. Animals are monitored for clinical signs. Tissues and blood samples are collected for histopathological and biochemical analysis at study endpoints. Studies are conducted in accordance with institutional animal care guidelines.
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| ADME/Pharmacokinetics |
5-Methylfurfural (MW 110.11 g/mol, C6H6O2) is a furan aldehyde and Maillard reaction product. It is a human metabolite and EC 2.2.1.6 inhibitor. The compound is soluble in organic solvents. It is stable under recommended storage conditions. 5-Methylfurfural is used as a food additive, agrochemical intermediate, and precursor of anticancer natural products. Pharmacokinetic parameters such as half-life and bioavailability would be determined in species-specific studies.
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| Toxicity/Toxicokinetics |
5-Methylfurfural is generally well-tolerated as a food additive but may evoke skin inflammation. The compound degrades native DNA through single-strand breaks. No significant adverse effects have been reported in the available literature at research-use concentrations beyond its irritant properties. 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 |
5-Methyl-2-furfural belongs to the furan aldehyde class. It is a Maillard reaction product, a human metabolite, an EC 2.2.1.6 (acetolactate synthase) inhibitor, and a flavoring agent. It has been reported to be found in tea plants (Camellia sinensis), Japanese swertia (Swertia japonica), and other organisms with relevant data. 5-Methyl-2-furfural is a metabolite of or produced by the yeast Saccharomyces cerevisiae.
5-Methylfurfural (5-Methyl-2-furaldehyde) is a furan aldehyde and Maillard reaction product found in various foods and a human metabolite. It is an EC 2.2.1.6 (acetolactate synthase) inhibitor and exhibits nematotoxic activity (EC50 = 45.7 μg/mL). The compound is used as a food additive, agrochemical intermediate, and precursor of anticancer natural products. Its molecular formula is C6H6O2 with a molecular weight of 110.11 g/mol.All applications are limited to non-human research use. |
| Molecular Formula |
C6H6O2
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|---|---|
| Molecular Weight |
110.1106
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| Exact Mass |
110.036
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| CAS # |
620-02-0
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| PubChem CID |
12097
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| Appearance |
Light yellow to brown liquid
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
187.0±0.0 °C at 760 mmHg
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| Flash Point |
72.8±0.0 °C
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| Vapour Pressure |
0.6±0.3 mmHg at 25°C
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| Index of Refraction |
1.513
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| LogP |
1.19
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
8
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| Complexity |
90.5
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O1C(C([H])=O)=C([H])C([H])=C1C([H])([H])[H]
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| InChi Key |
OUDFNZMQXZILJD-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
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| Chemical Name |
5-methylfuran-2-carbaldehyde
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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 (~908.18 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (22.70 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 (22.70 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 (22.70 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 | 9.0818 mL | 45.4091 mL | 90.8183 mL | |
| 5 mM | 1.8164 mL | 9.0818 mL | 18.1637 mL | |
| 10 mM | 0.9082 mL | 4.5409 mL | 9.0818 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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