| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| 100mg | |||
| Other Sizes |
| Targets |
Isoescin IA targets HIV-1 protease, an enzyme essential for the replication of the human immunodeficiency virus. The compound exhibits anti-HIV-1 protease activity. As a triterpenoid saponin, Isoescin IA may also interact with other biological targets related to its anti-inflammatory and anti-edema activities. The compound's mechanism of action involves inhibition of viral protease, thereby blocking viral replication. Its traditional use in treating inflammation and edema suggests additional pharmacological activities.
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|---|---|
| ln Vitro |
In vitro, Isoescin IA exhibits anti-HIV-1 protease activity. As a triterpenoid saponin isolated from Aesculus chinensis seeds, it is a major active ingredient of escin. The compound's antiviral activity makes it a valuable candidate for antiviral research studies. Its anti-inflammatory and anti-edema properties, which are associated with its traditional use, may also be relevant for pharmaceutical development.
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| ln Vivo |
In vivo studies of Isoescin IA are limited, as it is primarily a natural product and research compound. Escin, the mixture containing Isoescin IA, has been traditionally used clinically for the treatment of chronic venous insufficiency, hemorrhoids, inflammation, and edema. The compound may have potential for in vivo efficacy studies in animal models of viral infections, inflammation, and vascular disorders. Further in vivo studies are needed to evaluate its pharmacokinetic properties, bioavailability, and therapeutic potential.
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| Enzyme Assay |
For in vitro enzyme/receptor binding assays, Isoescin IA can be evaluated using HIV-1 protease activity assays that measure the cleavage of peptide substrates. The compound is incubated with recombinant HIV-1 protease and a fluorogenic or labeled peptide substrate at various concentrations. Protease activity is quantified by measuring the release of fluorophore or by HPLC analysis. IC₅0 values are determined from dose-response curves. The compound's anti-inflammatory activity can be assessed using standard anti-inflammatory assays. Standard assay conditions include physiological buffer systems with appropriate pH.
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| Cell Assay |
For in vitro cellular experiments, Isoescin IA is tested in cell lines to evaluate its antiviral and anti-inflammatory activities. Cells infected with HIV-1 or relevant cell lines are cultured in appropriate media and treated with various concentrations of the compound. Viral replication is measured by quantifying viral RNA or protein levels. Anti-inflammatory effects are assessed by measuring cytokine production or NF-kappaB activation. Cell viability and cytotoxicity are monitored using standard assays such as MTT.
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| Animal Protocol |
For in vivo animal experiments, Isoescin IA can be administered to rodents via various routes including oral gavage, intravenous injection, or intraperitoneal injection. The compound's efficacy can be evaluated in animal models of viral infections, inflammation, or edema. Typical doses may range from 1 to 50 mg/kg depending on the study objectives. Viral load, inflammatory markers, and edema are assessed. Pharmacodynamic markers and physiological parameters are measured. Animal studies should follow appropriate ethical guidelines.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of Isoescin IA are not extensively characterized in the literature. As a large triterpenoid saponin with a molecular weight of 1131.3, it would be expected to have low oral bioavailability due to poor absorption and potential degradation in the gastrointestinal tract. When administered systemically, the compound would likely be metabolized and cleared by the liver and kidneys. Its half-life in circulation would depend on its stability and clearance mechanisms. Further pharmacokinetic studies would be needed to fully characterize its profile.
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| Toxicity/Toxicokinetics |
Toxicological data for Isoescin IA are limited, as it is primarily a natural product and research compound. Escin, which contains Isoescin IA, has been used clinically and is generally considered to have a reasonable safety profile. However, saponins can have hemolytic activity and gastrointestinal effects at high doses. Standard toxicological assessments would include cytotoxicity screening, hemolytic activity assays, and acute toxicity studies. As with all research chemicals, appropriate safety precautions should be taken when handling this compound.
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| References | |
| Additional Infomation |
There are reports and data regarding the presence of isoechocin Ia in Aesculus chinensis and Aesculus hippocastanum. See also: Aesculus (partial).
Isoescin IA is a research compound used to study antiviral and anti-inflammatory activities. No clinical trials or regulatory approvals have been reported for this specific compound as a therapeutic agent. It is available from various chemical suppliers for research purposes only. The compound is a triterpenoid saponin isolated from Aesculus chinensis seeds with anti-HIV-1 protease activity and is a major active ingredient of escin used for treating chronic venous insufficiency and inflammation. |
| Molecular Formula |
C55H86O24
|
|---|---|
| Molecular Weight |
1131.2570
|
| Exact Mass |
1130.55
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| CAS # |
219944-39-5
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| PubChem CID |
6476032
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| Appearance |
White to off-white solid powder
|
| Density |
1.5±0.1 g/cm3
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| Boiling Point |
1148.1±65.0 °C at 760 mmHg
|
| Flash Point |
314.2±27.8 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
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| Index of Refraction |
1.628
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| LogP |
2.17
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| Hydrogen Bond Donor Count |
13
|
| Hydrogen Bond Acceptor Count |
24
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| Rotatable Bond Count |
16
|
| Heavy Atom Count |
79
|
| Complexity |
2300
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| Defined Atom Stereocenter Count |
27
|
| SMILES |
C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O
|
| InChi Key |
YOSIWGSGLDDTHJ-IVKVKCDBSA-N
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| InChi Code |
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-58,60-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1
|
| Chemical Name |
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic 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) |
DMSO : ~100 mg/mL (~88.40 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (2.21 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (2.21 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (2.21 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 0.8840 mL | 4.4199 mL | 8.8397 mL | |
| 5 mM | 0.1768 mL | 0.8840 mL | 1.7679 mL | |
| 10 mM | 0.0884 mL | 0.4420 mL | 0.8840 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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