| Size | Price | Stock | Qty |
|---|---|---|---|
| 5mg |
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| 10mg |
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| 25mg | |||
| 100mg | |||
| Other Sizes |
| Targets |
HIV-1 protease (IC50 = 35 μM)[1]
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|---|---|
| ln Vitro |
Escin Ia showed inhibitory activity against HIV-1 protease. At a concentration of 100 μM, a mixture of escins (which includes Escin Ia and other compounds) inhibited 86.1 ± 0.2% of the HIV-1 protease activity. Specifically, the isolated compound Escin Ia exhibited an IC50 value of 35 μM against HIV-1 protease.[1]
|
| Enzyme Assay |
The inhibitory activity of compounds against HIV-1 protease was assayed. A volume of 25 μL of assay buffer (50 mM NaOAc, pH 4.9) containing 2.5 μg of the peptide substrate was mixed with 2.5 μL of the compound solution (dissolved in DMSO). Then, 6.25 μL of recombinant HIV-1 protease was added to initiate the reaction. The mixture was incubated at 37°C for 15 minutes, after which the reaction was terminated by adding 2.5 μL of 10% trifluoroacetic acid (TFA). The resulting hydrolysate and the remaining substrate were quantitatively analyzed using reversed-phase HPLC. The HPLC analysis employed a gradient of acetonitrile (20-40% over 26 minutes) in 0.1% TFA at a flow rate of 1.0 mL/min, with detection at 280 nm. The peak areas of the substrate and the hydrolysate were measured, and the inhibitory activity was calculated based on the reduction in the hydrolysate peak area compared to the control.[1]
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| References |
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| Additional Infomation |
It has been reported that aescin Ia is found in horse chestnut (Aesculus chinensis) and European horse chestnut (Aesculus hippocastanum), and relevant data are available. See also: Horse chestnut (partial); β-aescin (note moved here). Aescin Ia is the main bioactive triterpenoid saponin isolated from horse chestnut seeds. [1] The structure of aescin Ia has been elucidated as 21β-titanyl-22α-acetylproescinogen-3β-O-[β-D-glucopyranosyl(1→2)][β-D-glucopyranosyl(1→4)]-β-D-glucopyranoic acid. [1] Single-crystal X-ray diffraction analysis further confirmed its absolute configuration. [1]
This study is the first to report the anti-HIV-1 protease activity of aescin compounds (including aescin Ia). [1] |
| Molecular Formula |
C55H86O24
|
|---|---|
| Molecular Weight |
1131.26
|
| Exact Mass |
1130.55
|
| CAS # |
123748-68-5
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| PubChem CID |
6476030
|
| Appearance |
White to off-white solid powder
|
| Density |
1.46
|
| Boiling Point |
1140.6±65.0 °C at 760 mmHg
|
| Flash Point |
311.8±27.8 °C
|
| Vapour Pressure |
0.0±0.6 mmHg at 25°C
|
| Index of Refraction |
1.628
|
| LogP |
1.88
|
| Hydrogen Bond Donor Count |
13
|
| Hydrogen Bond Acceptor Count |
24
|
| Rotatable Bond Count |
16
|
| Heavy Atom Count |
79
|
| Complexity |
2300
|
| 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)CO)OC(=O)C
|
| InChi Key |
AXNVHPCVMSNXNP-IVKVKCDBSA-N
|
| InChi Code |
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)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)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,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)-9-acetyloxy-8-hydroxy-4,8a-bis(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)
|
| 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% Tween-80 + 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| 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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