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| Targets |
GABAA 5-HT5A Receptor 17.2 μM (IC50)
Valerenic acid targets GABAA receptors as a positive allosteric modulator. It displays selectivity for GABAA receptors containing β2 or β3 subunits. The compound is also a partial agonist of 5-HT5a receptors. By positively modulating GABAA receptors, valerenic acid enhances inhibitory neurotransmission in the central nervous system, which mediates its anxiolytic, sedative, and anticonvulsant effects. Its activity at GABAA receptors containing the β3 subunit is particularly important for its anxiolytic effects. |
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| ln Vitro |
The whole cell currents on GABAA receptors produced in HEK 293 cells are enhanced by valerenic acid (1-100 μM)[1]. The 5-HT5a receptor is significantly favored by valerenic acid, which has an IC50 of 17.2 μM (Ki=10.7 μM)[2]. [3H]Valerenic acid has two different binding affinities: a high affinity site (KD=25 nM) and a low affinity site (KD=16 μM) on brain membranes[1]. [3H]Highly potent valerenol (IC50=3 nM) replaces valerenic acid[1].
In vitro, Valerenic acid acts as a positive allosteric modulator of GABAA receptors and a partial agonist of 5-HT5a receptors. Its activity is typically assessed by measuring its ability to potentiate GABA-induced chloride currents in cells expressing GABAA receptors containing various subunit combinations. The compound shows selectivity for receptors containing β2 or β3 subunits. It also demonstrates potent antioxidant properties. Standard in vitro assays include electrophysiological recordings of GABA-induced currents, receptor binding studies, and antioxidant activity assays. |
| ln Vivo |
Mice of the wild type exhibit less aversion to the illuminated region when exposed to valerenic acid (1-6 mg/kg ip or 10 mg/kg po) [2]. A dose of 10 mg/kg orally administered to mice increases the percentage of time that 129X1/SvJ mice spend in the open arms [2].
In vivo, Valerenic acid exhibits sedative, anticonvulsant, and anxiolytic effects. It mediates anxiolytic activity through GABAA receptors containing the β3 subunit. The compound has been studied in animal models of anxiety, epilepsy, and sedation. Its ability to positively modulate GABAA receptors and partially activate 5-HT5a receptors contributes to its central nervous system effects. Valerenic acid is a naturally occurring compound found in valerian root (Valeriana officinalis), which has been used traditionally as a sedative and anxiolytic. |
| Enzyme Assay |
For non-cell-based receptor binding assays, Valerenic acid can be evaluated using membrane preparations from cells expressing GABAA receptors or 5-HT5a receptors. For GABAA receptor binding, radioligand binding displacement experiments are performed using suitable radiolabeled ligands such as [3H]-flunitrazepam or [3H]-muscimol. Membrane homogenates are incubated with increasing concentrations of the test compound and a fixed concentration of the radioligand at appropriate conditions. Bound radioligand is separated from free by rapid filtration through glass fiber filters. Non-specific binding is determined in the presence of excess unlabeled ligand. For functional assays, electrophysiological recordings of GABA-induced currents are performed.
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| Cell Assay |
For in vitro cellular assays, cells expressing GABAA receptors with various subunit combinations are cultured in appropriate media. For functional assays, whole-cell patch-clamp electrophysiology is performed to record GABA-induced chloride currents. Cells are treated with GABA in the presence or absence of various concentrations of Valerenic acid. The potentiation of GABA-induced currents compared to control indicates positive allosteric modulator activity. EC50 values for potentiation are calculated from dose-response curves. For antioxidant assays, cells are treated with oxidative stressors in the presence or absence of the compound, and oxidative stress markers are measured.
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| Animal Protocol |
For in vivo animal studies, Valerenic acid can be administered to rodents via intraperitoneal injection or oral gavage. In models of anxiety (e.g., elevated plus maze, light-dark box test), behavioral responses are assessed following compound administration. In models of epilepsy, seizure threshold and severity are evaluated. In models of sedation, locomotor activity and sleep parameters are measured. Dosing regimens vary depending on the specific model and desired exposure levels. Blood and tissue samples may be collected for pharmacokinetic analysis.
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| ADME/Pharmacokinetics |
Valerenic acid has a molecular weight of 234.33 and a molecular formula of C15H22O2. It is a naturally occurring compound found in valerian root. The compound is supplied with a purity of ≥98%. It should be stored at -20°C for long-term stability. It is soluble in DMSO and can be formulated for both in vitro and in vivo administration. It is for research use only and is not intended for human consumption.
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| Toxicity/Toxicokinetics |
The toxicity profile of Valerenic acid has not been extensively reported. As a naturally occurring compound with a long history of use in traditional medicine, it is expected to have a favorable safety profile. Potential adverse effects may include sedation, drowsiness, and dizziness at high doses. The compound is for research use only and is not intended for human consumption. Standard toxicological evaluation would include acute and repeated-dose toxicity studies.
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| References |
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| Additional Infomation |
Valeric acid is a monocarboxylic acid with the structure 2-methacrylic acid, substituted at the 3-position with 3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl. It is a bicyclic sesquiterpene compound found in valerian essential oil. Valeric acid has sedative, GABA-regulating, plant metabolism-enhancing, and volatile oil-related effects. It is a sesquiterpene compound, a carbon-bicyclic compound, and a monocarboxylic acid, as well as the conjugate acid of valeric acid esters. Valeric acid is found in valerian (Valeriana officinalis) and human (Homo sapiens), and relevant data have been reported. See also: Valerian (partial).
Valerenic acid ((-)-Valerenic Acid, CAS 3569-10-6) is a positive allosteric modulator of the GABAA receptor with selectivity for receptors containing β2 or β3 subunits. It is also a partial agonist of 5-HT5a receptors and has potent antioxidant properties. It mediates anxiolytic activity through GABAA receptors containing the β3 subunit and exhibits sedative, anticonvulsant, and anxiolytic effects in vivo. It is available for research purposes only. |
| Molecular Formula |
C15H22O2
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| Molecular Weight |
234.33
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| Exact Mass |
234.161
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| CAS # |
3569-10-6
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| PubChem CID |
6440940
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| Appearance |
White to off-white solid powder
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
374.5±21.0 °C at 760 mmHg
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| Melting Point |
134-139ºC
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| Flash Point |
274.2±13.0 °C
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| Vapour Pressure |
0.0±1.8 mmHg at 25°C
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| Index of Refraction |
1.529
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| LogP |
5.13
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
17
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| Complexity |
390
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| Defined Atom Stereocenter Count |
3
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| SMILES |
C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O
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| InChi Key |
FEBNTWHYQKGEIQ-SUKRRCERSA-N
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| InChi Code |
InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1
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| Chemical Name |
(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
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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 | 4.2675 mL | 21.3374 mL | 42.6749 mL | |
| 5 mM | 0.8535 mL | 4.2675 mL | 8.5350 mL | |
| 10 mM | 0.4267 mL | 2.1337 mL | 4.2675 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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