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| Targets |
TRPA1
Methyl kakuol targets the transient receptor potential ankyrin 1 (TRPA1) channel as an agonist with an EC50 of 0.27 μM. TRPA1 is a non-selective cation channel involved in pain sensation, inflammation, and sensory perception. As a TRPA1 agonist, methyl kakuol activates the channel and can be used to study TRPA1-mediated signaling pathways. The compound is a natural product found in Asiasari Radix, where it contributes to the pharmacological activities of this traditional medicine. Its EC50 of 0.27 μM indicates potent agonistic activity. |
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| ln Vitro |
In vitro studies demonstrate that methyl kakuol shows agonistic activity against TRPA1 with an EC50 of 0.27 μM. The compound is a simple phenolic compound isolated from Asiasari Radix and is an active ingredient in MBST components. As a TRPA1 agonist, it activates TRPA1 channels and can be used to study TRPA1-mediated signaling. The compound's potent activity makes it a valuable research tool for investigating TRPA1 function. Detailed in vitro characterization data are available in the primary literature. The compound is for research use only.
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| ln Vivo |
At a dose of 2 g/kg, the highest concentration (Cmax) of methyl kakuol (which contains amide A, asarinin, sesamin, methyl kakuol, and 294 µg/kg, 452 µg/kg, and 852 µg/kg, respectively) is 98.2 ng/mL[1].
In vivo studies of methyl kakuol are limited in publicly available literature, as the compound is primarily characterized through in vitro assays. As a TRPA1 agonist found in Asiasari Radix, the compound may contribute to the in vivo pharmacological activities of this traditional medicine. TRPA1 agonists have been studied for their effects on pain, inflammation, and sensory perception in animal models. However, specific in vivo efficacy data for methyl kakuol alone have not been extensively reported in the available sources. Further research is needed to establish its in vivo activity profile. |
| Enzyme Assay |
For TRPA1 channel activation assays, cells expressing TRPA1 channels (e.g., HEK293 cells) are cultured and loaded with calcium-sensitive fluorescent dyes. Methyl kakuol is dissolved in DMSO and diluted in assay buffer to varying concentrations. Cells are treated with the compound and calcium flux is measured using fluorescence plate readers. TRPA1 activation is assessed by measuring intracellular calcium increases. EC50 values are calculated from dose-response curves. For natural product studies, the compound can be isolated from Asiasari Radix and characterized by HPLC or LC-MS. Assays are performed in replicate with vehicle controls and positive controls (e.g., allyl isothiocyanate). EC50 = 0.27 μM.
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| Cell Assay |
For in vitro cellular assays, cells expressing TRPA1 channels (e.g., HEK293 cells or primary sensory neurons) are cultured in appropriate media under standard conditions (37°C, 5% CO2). Methyl kakuol is dissolved in DMSO and diluted in culture medium to desired concentrations (typically nM to μM range). Cells are treated with compound for specified durations. TRPA1 channel activity is assessed by measuring intracellular calcium flux using fluorescent indicators. Cell viability and cytotoxicity can also be assessed. Each concentration is tested in replicate wells with vehicle controls and positive controls.
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| Animal Protocol |
For in vivo animal studies of methyl kakuol, no specific protocols have been published in the available literature. For general in vivo administration of TRPA1 agonists, compounds are typically formulated in suitable vehicles and administered via oral gavage, intraperitoneal (i.p.) injection, or intravenous (i.v.) injection. Dosing regimens vary by study objective. For pain or inflammation models, animals may be treated with compound and responses assessed. Blood and tissue samples may be collected for pharmacokinetic analysis. All procedures must follow institutional animal care and use committee guidelines.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of methyl kakuol are characteristic of a natural phenolic compound. The compound has a molecular weight of 208.21, formula C11H12O4, and CAS number 70342-29-9. Storage: desiccate at -20°C or 2-8°C. Solubility: soluble in chloroform, dichloromethane, ethyl acetate, DMSO, acetone, and other organic solvents. Purity: >98% (HPLC). The compound is a simple phenolic compound from Asiasari Radix. Specific pharmacokinetic parameters are not extensively reported.
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| Toxicity/Toxicokinetics |
According to available safety information, methyl kakuol is intended for research use only and not for human therapeutic applications. Standard laboratory safety precautions should be followed when handling this compound, including the use of appropriate personal protective equipment (gloves, lab coat, safety goggles). The compound should be handled in a well-ventilated area. Avoid dust formation and inhalation. In case of skin contact, wash with plenty of soap and water. In case of eye contact, rinse cautiously with water for several minutes. No clinical toxicity data are available.
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| References | |
| Additional Infomation |
It has been reported that plants in the genus Piper contain 1-(6-methoxy-2H-1,3-benzodioxane-5-yl)prop-1-one, and there is relevant data available.
Methyl kakuol is a TRPA1 agonist with an EC50 of 0.27 μM. It is a simple phenolic compound with molecular weight 208.21 and formula C11H12O4, found in Asiasari Radix as an active ingredient in MBST components. The compound is a valuable research tool for studying TRPA1-mediated pathways. It is for research use only with no clinical development or regulatory approvals reported. |
| Molecular Formula |
C11H12O4
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| Molecular Weight |
208.21
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| Exact Mass |
208.074
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| CAS # |
70342-29-9
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| PubChem CID |
13672435
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| Appearance |
Typically exists as solid at room temperature
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| LogP |
2.016
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
15
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| Complexity |
241
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O1C([H])([H])OC2C([H])=C(C(C(C([H])([H])C([H])([H])[H])=O)=C([H])C1=2)OC([H])([H])[H]
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| InChi Key |
XPHIRVUYIBXETG-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C11H12O4/c1-3-8(12)7-4-10-11(15-6-14-10)5-9(7)13-2/h4-5H,3,6H2,1-2H3
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| Chemical Name |
1-(6-methoxy-1,3-benzodioxol-5-yl)propan-1-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 | 4.8028 mL | 24.0142 mL | 48.0284 mL | |
| 5 mM | 0.9606 mL | 4.8028 mL | 9.6057 mL | |
| 10 mM | 0.4803 mL | 2.4014 mL | 4.8028 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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