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| 1mg |
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| 5mg |
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| 10mg |
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| Targets |
As an isotope-labeled compound, Trigonelline-d3 chloride does not have a primary biological target but is designed to target the analytical system for quantifying its unlabeled counterpart, trigonelline. The unlabeled trigonelline has a wide range of biological activities and targets, including anti-HSV-1, antibacterial, and antifungal properties. It is a natural alkaloid that acts as an active metabolite of niacin, influencing various metabolic pathways like glucose and lipid metabolism.
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| ln Vitro |
Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as tracers for quantification throughout the drug development process. Due to its potential to alter the pharmacokinetic and metabolic characteristics of medications, deuteration has drawn attention[1].
In vitro activities are associated with the unlabeled trigonelline, which serves as a standard for the labeled compound. In 3T3-L1 adipocytes, trigonelline at 75 microM increases the levels of brown fat marker proteins PRDM16, PGC-1alpha, and UCP1. In primary mouse bone marrow mast cells, it inhibits degranulation and decreases the production of pro-inflammatory cytokines IL-6 and TNF-alpha [23L13-L17]. The deuterium-labeled version serves as the analytical standard to measure these endpoints accurately. |
| ln Vivo |
In vivo activities are attributed to trigonelline, with the labeled compound used as an internal standard for its quantification. In a mouse model of ovalbumin-induced allergic asthma, trigonelline (200 mg/kg) reduces serum IgE levels, pulmonary immune cell infiltration, and mucus secretion. In a rat model of diabetic nephropathy, trigonelline (40 mg/kg) reduces serum levels of IL-1beta, IL-6, and malondialdehyde (MDA) and increases PPARgamma protein levels. In an NAFLD mouse model, trigonelline (50 mg/kg) reduces hepatic de novo lipogenesis, induces hepatic autophagy, and prevents weight gain and insulin resistance [23L17-L26].
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| Enzyme Assay |
Trigonelline-d3 chloride is not used in binding assays for a biological target, but rather as a standard in an LC-MS/MS system. An analytical protocol involves preparing calibration curves with known concentrations of unlabeled trigonelline, adding a fixed concentration of Trigonelline-d3 chloride to each biological sample, calibrator, and quality control sample. After protein precipitation and centrifugation, the supernatant is injected into an LC-MS/MS system. The instrument measures the peak area ratio of trigonelline to the internal standard (Trigonelline-d3), which is then used to quantify the concentration of trigonelline in the sample.
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| Cell Assay |
Trigonelline-d3 chloride is not typically used in cell-based assays as a treatment; instead, its primary application is as an internal standard in analytical chemistry. However, cellular assays for its unlabeled analog, trigonelline, can be performed. A typical procedure would involve culturing cells (e.g., 3T3-L1 adipocytes or primary mast cells) in appropriate medium. The cells would then be treated with varying concentrations of unlabeled trigonelline (e.g., 1-100 microM) for specified times. After incubation, cells are lysed, and the concentration of trigonelline or its metabolites can be accurately quantified by LC-MS using Trigonelline-d3 chloride as an internal standard to correct for matrix effects and extraction efficiency [23L13-L17].
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| Animal Protocol |
Trigonelline-d3 chloride is not used as a therapeutic agent in animal models but is used as a tracer in pharmacokinetic or pharmacodynamic studies. In a typical animal study, a test subject (e.g., a rat or mouse) is administered unlabeled trigonelline at a defined dose (e.g., 40-200 mg/kg) orally. At various time points post-administration, blood samples are collected. Plasma is separated, and a known amount of Trigonelline-d3 chloride is added as an internal standard. After sample processing, the samples are analyzed by LC-MS to determine the concentration of trigonelline in the plasma at each time point, providing a pharmacokinetic profile [23L17-L26].
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| ADME/Pharmacokinetics |
As a stable, isotope-labeled compound, Trigonelline-d3 chloride is not a therapeutic drug and thus is not intended to have its own PK properties in vivo. Its purpose is to act as an analytical tracer for LC-MS and GC-MS quantitation during the drug development process for other compounds [24L20-L24]. The deuterium substitution has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drug molecules. As an analytical standard, the compound should be stored as a solid at 4degC, protected from moisture, to ensure its long-term stability [24L6-L7].
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| Toxicity/Toxicokinetics |
Trigonelline and its derivatives are considered to have low toxicity, which is why trigonelline has potential therapeutic applications. The labeled version, Trigonelline-d3 chloride, has a well-established safety profile for its intended use as an analytical standard. There is no specific toxicity data available for the deuterated version, and it is not expected to exhibit significant toxicity at the trace levels used in analytical assays. However, standard laboratory safety practices should be followed, including wearing gloves and a lab coat while handling the compound. As with all research chemicals, it is strictly for research use only, not for human consumption.
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| References |
[1]. Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53(2):211-216.
[2]. Ilavenil S, et al. Trigonelline protects the cardiocyte from hydrogen peroxide induced apoptosis in H9c2 cells. Asian Pac J Trop Med. 2015 Apr;8(4):263-8. [3]. Joanna Folwarczna, et al. Effects of Trigonelline, an Alkaloid Present in Coffee, on Diabetes-Induced Disorders in the Rat Skeletal System. Nutrients. 2016 Mar; 8(3): 133. [4]. Ozçelik B, et al. Cytotoxicity, antiviral and antimicrobial activities of alkaloids, flavonoids, and phenolic acids. Pharm Biol. 2011 Apr;49(4):396-402. |
| Additional Infomation |
Trigonelline-d3 chloride is a stable isotope-labeled internal standard for biological research applications [24L18-L19]. This deuterium-labeled compound is vital for ensuring the accuracy and reliability of quantitative analyses. It is classified as an isotope-labeled compound and an analytical standard. The compound is typically stored at 4degC in a sealed container, away from moisture, and when in solution, it should be stored at -80degC to prevent degradation [24L6-L7]. Due to its potential to alter the pharmacokinetic and metabolic characteristics of pharmaceuticals, deuteration has gained significant attention in drug development research. It is strictly for research use, not for clinical or therapeutic applications.
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| Molecular Formula |
C7H5D3CLNO2
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| Related CAS # |
Trigonelline chloride;6138-41-6
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| Appearance |
Typically exists as solid at room temperature
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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 Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| 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 :~5 mg/mL (~28.31 mM)
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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.) |
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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