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Purity: =98.45%
| Targets |
Natural product found in Verbena officinalis
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| ln Vitro |
Underground parts of three Valeriana species, namely V. officinalis L. s.l., V. wallichii DC. (V. jatamansi Jones), and V. edulis Nutt. ex Torr & Gray ssp. procera (H.B.K.) F. G. Meyer (V. mexicana DC.), are used in phytotherapy because of their mild sedative properties. Characteristic constituents of these species, which are regarded also as the active principles, were tested for cytotoxicity against GLC(4), a human small-cell lung cancer cell line, and against COLO 320, a human colorectal cancer cell line, using the microculture tetrazolium (MTT) assay. Valepotriates of the diene type (valtrate, isovaltrate and acevaltrate) displayed the highest cytotoxicity, with IC50 values of 1-6 μM, following continuous incubation. The monoene type valepotriates (didrovaltrate and isovaleroxyhydroxydidrovaltrate) were 2- to 3-fold less toxic. Baldrinal and homobaldrinal, decomposition products of valepotriates, were 10- to 30-fold less toxic than their parent compounds. Isovaltral had a higher cytotoxicity than its parent compound isovaltrate. Valerenic acids (valerenic acid, acetoxyvalerenic acid, hydroxyvalerenic acid and methyl valerenate), which are characteristic for V. officinalis, had a low toxicity with IC(50) values between 100 and 200 μM. Freshly prepared and stored tinctures, prepared from roots and rhizomes of the three valerian species, were analysed for valepotriates, baldrinals and valerenic acids, and also tested for cytotoxicity. There was a clear relationship between the valepotriate contents of the freshly prepared tinctures and their toxicity. Upon storage, valepotriates decomposed, which was reflected in a significant reduction of the cytotoxic effect. [1]
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| Cell Assay |
Cytotoxicity assay Cytotoxicity after treatment of the tumor cells with the test compounds or the tinctures was determined using the microculture tetrazolium (MTT) assay. This assay is based on the reduction of the soluble MIT [3-(4,5- dimethyIthiazol-2-yl)-2,5-di phenyltetrazoliumbromide] into a blue-purple formazan product, mainly by mitochondrial reductase activity inside living cells (Carmichael et aI., 1987). The number of cells was found to be proportional to the extent of formazan production for the cell lines used in this study. Concentrated stock solutions (200 x) of the test compounds were made in dimethylsulphoxide (DMSO ) and stored at -20°C. The compounds were tested for cytotoxicity in concentrations up to 200 !AM. The tincture s were diluted with culture medium; the lowest dilution tested was 1:100. The small amount of DMSO or ethanol present in the wells (maximal 0.5%) was proved not to affect the experiments. Cisplatin (cis dichlorodiammine-platinum(II}}, used as a reference cytostatic drug, was dissolved in water immediately before use. The cytotoxicity assay was carried out as recently described (Middel et aI., 1995, Woerdenbag et aI., 1996). Briefly,tumor cells were incubated with a range of concentrations of test compounds in microtiter plates t 37°C in a humidified inicubator with 5% CO2 for a culture period of 4 days. After adding a solution of MIT (5 mg/ml in PBS (phosphate buffered saline)), the amount of formazan formed was measured spectroscopically' at 515 nm using a BioTek Instruments universal plate reader. Cell growth was calculated using the formula: [A515 (treated cells) - A515 (culture medium)] x 1001 [(A515 (control cells) - A515 (culture medium)]. The ICso value (concentration of the test compound or dilution of the tincture causing 50 % growth inhibition of the tumor cells) was used as a parameter for cytotoxicity.
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| References | |
| Additional Infomation |
Hydroxyvalerenic Acid has been reported in Valeriana officinalis with data available.
See also: Valerian (part of). |
| Molecular Formula |
C15H22O3
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|---|---|
| Molecular Weight |
250.33338
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| Exact Mass |
250.157
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| CAS # |
1619-16-5
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| PubChem CID |
6537505
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| Appearance |
Typically exists as White to off-white solid at room temperature
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| Density |
1.14 g/cm3
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| Boiling Point |
426ºC at 760 mmHg
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| Melting Point |
164.5-165.5ºC
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| Flash Point |
225.6ºC
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| Vapour Pressure |
4.82E-09mmHg at 25°C
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| Index of Refraction |
1.548
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| LogP |
2.76
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
18
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| Complexity |
420
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| Defined Atom Stereocenter Count |
4
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| SMILES |
OC(/C(=C/[C@@H]1CC[C@@H](C)[C@H]2[C@@H](CC(C)=C12)O)/C)=O
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| InChi Key |
XJNQXTISSHEQKD-UNXUOHHUSA-N
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| InChi Code |
InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+/t8-,11+,12-,14+/m1/s1
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| Chemical Name |
(E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
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| Synonyms |
Hydroxyvalerenic Acid; 1619-16-5; UNII-043W90DL5F; 043W90DL5F; DTXSID8033564; (E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid; Hydroxyvalerenic acid (constituent of valerian) [DSC]; 2-Propenoic acid, 3-[(1R,4S,7R,7aR)-2,4,5,6,7,7a-hexahydro-1-hydroxy-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-;
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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: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 | 3.9947 mL | 19.9736 mL | 39.9473 mL | |
| 5 mM | 0.7989 mL | 3.9947 mL | 7.9895 mL | |
| 10 mM | 0.3995 mL | 1.9974 mL | 3.9947 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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