| Size | Price | Stock | Qty |
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| Targets |
A predicted target of Delta5-Avenasterol is acetylcholinesterase based on molecular docking studies. Molecular docking studies have demonstrated that Delta5-avenasterol exhibits high binding affinity with acetylcholinesterase (PDB ID: 4EY7), suggesting its potential as an AChE inhibitor for combating Alzheimer‘s disease. This compound belongs to stigmastanes and derivatives, a class of sterol lipids based on the stigmastane skeleton bearing an ethyl group at the carbon atom C24.
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| ln Vitro |
Delta5-Avenasterol has been reported to possess antioxidant activity. Its rigid sterane nucleus supports membrane ordering while the side-chain ethyl group enhances hydrophobic interaction, contributing to reduced bilayer permeability and increased thermal stability. As a natural component of plant cell membranes, Delta5-avenasterol participates in the regulation of sterol-phospholipid interactions and lipid raft organization.
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| ln Vivo |
The compound has primarily been evaluated through computational methods. Molecular docking studies suggest that Delta5-avenasterol exhibits high binding affinity with acetylcholinesterase, though this finding requires further validation through in vivo experiments
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| Enzyme Assay |
Protein Preparation: Obtain the crystal structure of human acetylcholinesterase (PDB ID: 4EY7) from the RCSB Protein Data Bank.
Ligand Preparation: Draw the 3D structure of Delta5-Avenasterol, optimize its geometry, and assign atomic charges.
Molecular Docking: Perform molecular docking simulations using AutoDock Vina software to dock Delta5-Avenasterol into the active site of AChE.
Result Analysis: Observe and analyze docking results using software such as Discovery Studio, calculating binding affinities and comparing with known inhibitors.
Data Analysis: Compare the binding affinity of Delta5-Avenasterol with docking scores of other compounds such as β-sitosterol and squalene to evaluate its potential as an AChE inhibitor.
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| Cell Assay |
As a phytosterol, this compound can be expected to exhibit membrane-modulating activity. Due to its extremely low water solubility (approximately 1.4×10⁻⁶ g/L at 25°C), appropriate solvents (such as DMSO or ethanol) are required to aid dissolution for cell-based experiments. For cell-based studies, it is recommended to first conduct viability pre-experiments to determine appropriate working concentration ranges.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of Delta5-Avenasterol are primarily evaluated through computational predictions. The predicted logP value is approximately 7.44-7.6, indicating high lipophilicity. Water solubility is extremely low, with a predicted logS of approximately -6.7 and a solubility of approximately 1.4×10⁻⁶ g/L at 25°C. The topological polar surface area (TPSA) is 20.23 Ų, with 1 hydrogen bond donor and 1 hydrogen bond acceptor. The compound has 5 rotatable bonds and 30 heavy atoms. This compound does not satisfy Lipinski‘s rule of five, primarily due to parameters such as molecular weight, logP, and hydrogen bond donor count exceeding the limits.
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| Toxicity/Toxicokinetics |
The predicted pKa value is approximately 15.03±0.70, indicating that this compound is an extremely weak acidic compound. As a naturally occurring phytosterol, it is considered to have low toxicity risk at conventional exposure levels. This compound is listed as “expected but not quantified” in the Human Metabolome Database. It is for research use only and is not intended for human or veterinary use.
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| References | |
| Additional Infomation |
Isofucosterol is a 3β-sterol composed of stigmasterane-3β-ol, with double bonds at positions 5 and 24(28). The double bond at position 24(28) has a Z configuration. It is found in animals, plants, algae, and marine organisms as a metabolite. It is a 3β-sterol, 3β-hydroxy-Δ(5)-steroid, C29-steroid, belonging to the phytosterol class of compounds. It is derived from the hydride of stigmasterane. Fucosterol has been reported to be found in horsetail, potato, and other organisms with relevant data. See also: Fucosterol (note moved to).
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| Molecular Formula |
C29H48O
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| Molecular Weight |
412.7
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| Exact Mass |
412.371
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| Elemental Analysis |
C, 84.40; H, 11.72; O, 3.88
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| CAS # |
18472-36-1
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| PubChem CID |
5281326
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| Appearance |
White to off-white solid at room temperature
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| Melting Point |
131-134 °C
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| LogP |
7.944
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
30
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| Complexity |
687
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| Defined Atom Stereocenter Count |
8
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| SMILES |
C/C=C(\CCC(C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)O)C)/C(C)C
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| InChi Key |
OSELKOCHBMDKEJ-WGMIZEQOSA-N
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| InChi Code |
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1
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| Chemical Name |
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
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| Synonyms |
Delta5 Avenasterol; Delta5Avenasterol; Δ5-Avenasterol; delta5-Avenasterol; Delta 5-avenasterol; 18472-36-1; 481-14-1; Isofucosterol
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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 | 2.4231 mL | 12.1153 mL | 24.2307 mL | |
| 5 mM | 0.4846 mL | 2.4231 mL | 4.8461 mL | |
| 10 mM | 0.2423 mL | 1.2115 mL | 2.4231 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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