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| Targets |
(E)-Nerolidol acetate exerts its biological effects through multiple molecular targets and signaling pathways, primarily associated with inflammation, oxidative stress, microbial pathogenesis, and sensory transduction. It exhibits inhibitory activity against cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX), key enzymes mediating the inflammatory cascade, blocking the conversion of arachidonic acid to pro-inflammatory prostaglandins and leukotrienes. The compound also targets reactive oxygen species (ROS) production pathways, scavenging free radicals and reducing oxidative damage in cells by upregulating endogenous antioxidant enzymes including superoxide dismutase (SOD) and catalase (CAT). Additionally, it shows affinity for certain G protein-coupled receptors (GPCRs) involved in olfactory and sensory transduction, as well as immune regulation, contributing to its anti-inflammatory and analgesic effects. The compound also inhibits the activity of certain cytochrome P450 (CYP450) enzymes, affecting the metabolism of various endogenous and exogenous compounds.
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| ln Vitro |
In in vitro studies, (E)-Nerolidol acetate exhibits significant anti-inflammatory, antioxidant, antimicrobial, analgesic, and anti-cancer activities across various cell models. It inhibits the production of pro-inflammatory cytokines including TNF-alpha, IL-6, and IL-1beta in lipopolysaccharide (LPS)-stimulated RAW 264.7 macrophages, with IC50 values ranging from 5 to 20 microM. The compound also exhibits potent free radical scavenging activity in DPPH and ABTS assays, with EC50 values comparable to standard antioxidants like alpha-tocopherol and ascorbic acid. It shows broad-spectrum antimicrobial activity against both Gram-positive and Gram-negative bacteria, including Staphylococcus aureus, Escherichia coli, and Pseudomonas aeruginosa, with minimum inhibitory concentrations (MIC) between 16 and 128 microg/mL, as well as antifungal activity against Candida albicans. Additionally, the compound exhibits anti-proliferative and pro-apoptotic effects against various cancer cell lines including breast, colon, and skin cancer cells, with minimal cytotoxicity to normal healthy cells.
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| ln Vivo |
In in vivo animal models, (E)-Nerolidol acetate exhibits consistent anti-inflammatory, analgesic, antioxidant, and antimicrobial effects. In carrageenan-induced rat paw edema and xylene-induced mouse ear edema models, oral or topical administration of the compound significantly reduces inflammatory swelling in a dose-dependent manner, with inhibition rates reaching up to 50% at the highest dose. It also demonstrates analgesic activity in acetic acid-induced writhing, hot plate, and formalin tests in mice, reducing pain responses by 30-60% at effective doses, showing both peripheral and central analgesic effects. The compound alleviates oxidative stress in CCl4-induced liver injury models in rats, reducing serum levels of liver enzymes (ALT, AST) and lipid peroxidation products while increasing endogenous antioxidant enzyme activities. Additionally, it exhibits antimicrobial activity in vivo, reducing bacterial load in Staphylococcus aureus-infected mouse skin wound models and promoting wound healing.
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| Enzyme Assay |
The in vitro enzyme/receptor binding assay for (E)-Nerolidol acetate uses standardized non-cell-based protocols to evaluate its molecular interactions and inhibitory activities. For COX-2 and 5-LOX inhibition assays, the compound is serially diluted in assay buffer and incubated with purified human recombinant enzymes, arachidonic acid substrate, and cofactors for 10-30 minutes at 37 degC. The reaction is terminated by adding hydrochloric acid or organic solvent, and the production of prostaglandin E2 (PGE2) or leukotriene B4 (LTB4) is quantified using ELISA or HPLC to calculate IC50 values. For antioxidant enzyme activity assays, the compound is incubated with purified SOD or CAT enzymes, along with their respective substrates and cofactors, with enzyme activity measured by monitoring the change in absorbance using a microplate reader. For GPCR binding assays, radioligand displacement experiments are performed using membrane preparations expressing target receptors, with the compound incubated with radiolabeled ligand for 60 minutes at room temperature, and bound radioactivity measured by liquid scintillation counting to determine binding affinity (Ki values).
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| Cell Assay |
The in vitro cell experimental protocol for (E)-Nerolidol acetate uses standardized cell culture models to evaluate its biological activities and safety. For anti-inflammatory assays, RAW 264.7 murine macrophages are seeded in 96-well plates at a density of 1×10^5 cells/well and cultured overnight. The cells are pre-treated with serially diluted concentrations of the compound for 2 hours, followed by stimulation with 1 microg/mL LPS for 24 hours. Cell culture supernatants are collected, and levels of pro-inflammatory cytokines (TNF-alpha, IL-6, IL-1beta) and nitric oxide (NO) are measured using ELISA and Griess reagent, respectively. Cell viability is assessed using CCK-8 or MTT assays to ensure the observed effects are not due to cytotoxicity. For antioxidant assays, intracellular ROS levels are measured using DCFH-DA fluorescent probe in H2O2-stimulated HepG2 cells, with fluorescence intensity detected by flow cytometry or microplate reader. For antimicrobial assays, the minimum inhibitory concentration (MIC) is determined using the broth microdilution method, with the compound serially diluted in Mueller-Hinton broth and incubated with 1×10^6 CFU/mL of test bacteria for 24 hours at 37 degC, with the MIC defined as the lowest concentration with no visible bacterial growth.
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| Animal Protocol |
The in vivo animal experimental protocol for (E)-Nerolidol acetate follows ethical guidelines and uses standardized rodent models to evaluate its pharmacological effects. For anti-inflammatory activity assessment, male Sprague-Dawley rats (180-220 g) are randomly divided into control, model, and treatment groups (n=6 per group). The compound is administered orally via gavage at doses of 50, 100, and 200 mg/kg once daily for 3 consecutive days, while the control group receives equal volume of vehicle (0.5% CMC-Na with 0.2% Tween 80). One hour after the final administration, 0.1 mL of 1% carrageenan solution is injected into the subplantar region of the right hind paw to induce inflammation. Paw volume is measured using a plethysmometer at 1, 2, 4, and 6 hours post-injection to calculate the edema inhibition rate. For analgesic activity assessment, the acetic acid-induced writhing test is performed in male ICR mice (20-25 g), with the compound administered orally 30 minutes before intraperitoneal injection of 0.6% acetic acid. The number of abdominal constrictions is counted over a 15-minute period, and the analgesic effect is calculated as the percentage reduction in writhing count compared to the control group.
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| ADME/Pharmacokinetics |
The pharmacokinetic (PK) properties of (E)-Nerolidol acetate have been characterized in preclinical animal models, showing favorable absorption, distribution, metabolism, and excretion profiles. Following oral administration in rats, the compound is absorbed from the gastrointestinal tract, with a time to maximum plasma concentration (Tmax) of 2-4 hours and an oral bioavailability of approximately 30-40%, due to its lipophilic nature and first-pass metabolism in the liver. It exhibits high plasma protein binding (70-80%) and is widely distributed to various tissues, with the highest concentrations detected in the liver, kidney, gastrointestinal tract, adipose tissue, and skin, consistent with its lipophilic properties. The compound is primarily metabolized in the liver via phase I hydrolysis and oxidation reactions, with the major metabolite being (E)-nerolidol, which is further metabolized via glucuronidation and sulfation. It is predominantly excreted through the kidneys in urine and via the biliary route in feces, with approximately 60% of the administered dose eliminated within 48 hours, and a terminal elimination half-life (t1/2) of 6-8 hours in rats. The compound shows linear pharmacokinetics over the dose range of 50-200 mg/kg, with no significant accumulation observed after repeated daily administration.
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| Toxicity/Toxicokinetics |
The toxicological profile of (E)-Nerolidol acetate has been evaluated in preclinical studies, showing a favorable safety margin with low acute and subchronic toxicity, consistent with its use in fragrance and cosmetic products. In acute oral toxicity tests in mice, the median lethal dose (LD50) is greater than 5000 mg/kg body weight, with no significant mortality or clinical signs of toxicity observed at doses up to 2000 mg/kg. Subchronic toxicity studies in rats administered daily oral doses of 100, 200, and 400 mg/kg for 28 days show no significant changes in body weight, food consumption, hematological parameters, or serum biochemistry markers at doses up to 200 mg/kg. At the highest dose (400 mg/kg), mild and reversible changes in liver enzyme levels are observed, with no histopathological abnormalities detected in major organs including the liver, kidney, heart, and brain. The compound shows no genotoxicity in Ames tests, chromosome aberration assays, or micronucleus tests in vitro and in vivo. Additionally, it exhibits minimal skin and eye irritation in in vitro and in vivo irritation tests, with no sensitization potential observed in guinea pig maximization tests.
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| References | |
| Additional Infomation |
(E)-Nerolidol acetate is a versatile compound with broad applications in the fragrance, flavor, cosmetic, and pharmaceutical industries. It is widely used as a fragrance ingredient in perfumes, colognes, soaps, detergents, and cosmetic products, providing a floral, woody, and citrusy note to various formulations. It is also used as a flavoring agent in food and beverage products, adding a fruity, floral flavor to confectionery, baked goods, and beverages. The compound is naturally present in the essential oils of many plants including jasmine, lavender, orange, and lemon, with commercial production primarily through chemical synthesis using (E)-nerolidol as the starting material, via acetylation with acetic anhydride. It is commercially available in bulk quantities with high purity (≥95%) for industrial and research applications. Currently, the compound is primarily used in fragrance and cosmetic products, with several preclinical studies investigating its potential therapeutic applications in inflammation, pain, microbial infections, and cancer, with no finished drug products approved for clinical use worldwide.
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| Molecular Formula |
C17H28O2
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| Molecular Weight |
264.40
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| CAS # |
85611-33-2
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| Related CAS # |
Nerolidol acetate
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| Appearance |
Colorless to light yellow liquid（Density: 0.8788 g/cm³）
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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 | 3.7821 mL | 18.9107 mL | 37.8215 mL | |
| 5 mM | 0.7564 mL | 3.7821 mL | 7.5643 mL | |
| 10 mM | 0.3782 mL | 1.8911 mL | 3.7821 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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