ElemicinCAS# 487-11-6 |
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| Cas No. | 487-11-6 | SDF | Download SDF |
| PubChem ID | 10248 | Appearance | Oil |
| Formula | C12H16O3 | M.Wt | 208.3 |
| Type of Compound | Phenylpropanoids | Storage | Desiccate at -20°C |
| Solubility | DMSO : ≥ 250 mg/mL (1200.48 mM) *"≥" means soluble, but saturation unknown. | ||
| Chemical Name | 1,2,3-trimethoxy-5-prop-2-enylbenzene | ||
| SMILES | COC1=CC(=CC(=C1OC)OC)CC=C | ||
| Standard InChIKey | BPLQKQKXWHCZSS-UHFFFAOYSA-N | ||
| Standard InChI | InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3 | ||
| General tips | For obtaining a higher solubility , please warm the tube at 37 ℃ and shake it in the ultrasonic bath for a while.Stock solution can be stored below -20℃ for several months. We recommend that you prepare and use the solution on the same day. However, if the test schedule requires, the stock solutions can be prepared in advance, and the stock solution must be sealed and stored below -20℃. In general, the stock solution can be kept for several months. Before use, we recommend that you leave the vial at room temperature for at least an hour before opening it. |
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| About Packaging | 1. The packaging of the product may be reversed during transportation, cause the high purity compounds to adhere to the neck or cap of the vial.Take the vail out of its packaging and shake gently until the compounds fall to the bottom of the vial. 2. For liquid products, please centrifuge at 500xg to gather the liquid to the bottom of the vial. 3. Try to avoid loss or contamination during the experiment. |
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| Shipping Condition | Packaging according to customer requirements(5mg, 10mg, 20mg and more). Ship via FedEx, DHL, UPS, EMS or other couriers with RT, or blue ice upon request. | ||
| Description | Elemicin has anticancer, and antifungal activities, it exhibits anticholinergic-like effects in humans. |
| Targets | Antifection |
| In vivo | Physiologically based kinetic models for the alkenylbenzene elemicin in rat and human and possible implications for risk assessment.[Pubmed: 22992039]Chem Res Toxicol. 2012 Nov 19;25(11):2352-67.The present study describes physiologically based kinetic (PBK) models for the alkenylbenzene Elemicin (3,4,5-trimethoxyallylbenzene) in rat and human, based on the PBK models previously developed for the structurally related alkenylbenzenes estragole, methyleugenol, and safrole. |
Elemicin Dilution Calculator
Elemicin Molarity Calculator
| 1 mg | 5 mg | 10 mg | 20 mg | 25 mg | |
| 1 mM | 4.8008 mL | 24.0038 mL | 48.0077 mL | 96.0154 mL | 120.0192 mL |
| 5 mM | 0.9602 mL | 4.8008 mL | 9.6015 mL | 19.2031 mL | 24.0038 mL |
| 10 mM | 0.4801 mL | 2.4004 mL | 4.8008 mL | 9.6015 mL | 12.0019 mL |
| 50 mM | 0.096 mL | 0.4801 mL | 0.9602 mL | 1.9203 mL | 2.4004 mL |
| 100 mM | 0.048 mL | 0.24 mL | 0.4801 mL | 0.9602 mL | 1.2002 mL |
| * Note: If you are in the process of experiment, it's necessary to make the dilution ratios of the samples. The dilution data above is only for reference. Normally, it's can get a better solubility within lower of Concentrations. | |||||
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Physiologically based kinetic models for the alkenylbenzene elemicin in rat and human and possible implications for risk assessment.[Pubmed:22992039]
Chem Res Toxicol. 2012 Nov 19;25(11):2352-67.
The present study describes physiologically based kinetic (PBK) models for the alkenylbenzene Elemicin (3,4,5-trimethoxyallylbenzene) in rat and human, based on the PBK models previously developed for the structurally related alkenylbenzenes estragole, methyleugenol, and safrole. Using the newly developed models, the level of metabolic activation of Elemicin in rat and human was predicted to obtain insight in species differences in the bioactivation of Elemicin and read across to the other methoxy allylbenzenes, estragole and methyleugenol. Results reveal that the differences between rat and human in the formation of the proximate carcinogenic metabolite 1'-hydroxyElemicin and the ultimate carcinogenic metabolite 1'-sulfoxyElemicin are limited (<3.8-fold). In addition, a comparison was made between the relative importance of bioactivation for Elemicin and that of estragole and methyleugenol. Model predictions indicate that compound differences in the formation of the 1'-sulfoxymetabolites are limited (<11-fold) in rat and human liver. The insights thus obtained were used to perform a risk assessment for Elemicin using the margin of exposure (MOE) approach and read across to the other methoxy allylbenzene derivatives for which in vivo animal tumor data are available. This reveals that Elemicin poses a lower priority for risk management as compared to its structurally related analogues estragole and methyleugenol. Altogether, the results obtained indicate that PBK modeling provides an important insight in the occurrence of species differences in the metabolic activation of Elemicin. Moreover, they provide an example of how PBK modeling can facilitate a read across in risk assessment from compounds for which in vivo toxicity studies are available to a compound for which only limited toxicity data have been described, thus contributing to the development of alternatives for animal testing.
