 Chemical Structure.png)
Physicochemical Properties
| Molecular Formula | C54H84NAO23 |
| Molecular Weight | 1124.2208 |
| Exact Mass | 1123.53 |
| CAS # | 20977-05-3 |
| PubChem CID | 3084345 |
| Appearance | White to off-white solid powder |
| Hydrogen Bond Donor Count | 11 |
| Hydrogen Bond Acceptor Count | 23 |
| Rotatable Bond Count | 16 |
| Heavy Atom Count | 78 |
| Complexity | 2230 |
| Defined Atom Stereocenter Count | 18 |
| SMILES | [Na+].O1[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])C4=C([H])C([H])([H])C5([H])C6(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([C@](C([H])([H])[H])(C([H])([H])O[H])C6([H])C([H])([H])C([H])([H])C5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@]1([H])C3(C([H])([H])OC(C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])OC(C([H])([H])[H])=O)=O)C2([H])O[H])O[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C(=O)O[H])O1)O[C@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[H])O[H])O[H])O[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])(C([H])([H])O1)O[H])O[H])O[H] |
| InChi Key | OJTQULAMLNBGOY-RRKCPRGASA-N |
| InChi Code | InChI=1S/C54H84O23.Na/c1-22(23(2)71-24(3)57)45(68)70-21-54-26-16-49(4,5)43(42(54)65)73-32(54)17-53(9)25(26)10-11-30-50(6)14-13-31(51(7,20-56)29(50)12-15-52(30,53)8)74-48-40(76-46-36(62)33(59)27(58)19-69-46)38(64)39(41(77-48)44(66)67)75-47-37(63)35(61)34(60)28(18-55)72-47;/h10,22-23,26-43,46-48,55-56,58-65H,11-21H2,1-9H3,(H,66,67);/q;+1/t22?,23?,26?,27-,28-,29?,30?,31?,32-,33+,34-,35+,36-,37-,38+,39+,40-,41+,42?,43-,46+,47-,48-,50?,51-,52?,53-,54?;/m1./s1 |
| Chemical Name | sodium;(2S,3S,4S,5R,6R)-6-[[(1R,3S,8S,20S)-22-[(3-acetyloxy-2-methylbutanoyl)oxymethyl]-21-hydroxy-8-(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-en-9-yl]oxy]-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| ln Vitro | Sodium aescinate can decrease the proliferation of breast cancer cells MCF-7 by apoptosis, block signals to downstream molecules AKT and ERK, and induce apoptosis by blocking the activation of SRC[3]. |
| ln Vivo | The anti-inflammatory and antioxidant properties of sodium aescinate help diabetic rats repair their wounds more efficiently [1]. Treatment with sodium acetate has the potential to lessen polycystic ovarian syndrome symptoms (PCOS). Through control of the PI3K/Akt/GSK3-β pathway, a rat model was assembled [4]. |
| References |
[1]. The Efficacy of Sodium Aescinate on Cutaneous Wound Healing in Diabetic Rats. Inflammation. 2015 Oct;38(5):1942-8. [2]. CARMA3/NF-κB signaling contributes to tumorigenesis of hepatocellular carcinoma and is inhibited by sodium aescinate. World J Gastroenterol. 2019 Sep 28;25(36):5483-5493. [3]. Effect of sodium aescinate in inducing human breast cancer MCF-7 cells apoptosis by inhibiting AKT, ERK and upstream signal SRC activity. Zhongguo Zhong Yao Za Zhi. 2015 Aug;40(16):3267-72. [4]. Effect of sodium aescinate treatment on PCOS rat model with insulin resistance. Bratisl Lek Listy. 2017;118(4):223-227. |
Solubility Data
| Solubility (In Vitro) | DMSO :~100 mg/mL (~89.03 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (2.23 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 (2.23 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (2.23 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 0.8895 mL | 4.4475 mL | 8.8951 mL | |
| 5 mM | 0.1779 mL | 0.8895 mL | 1.7790 mL | |
| 10 mM | 0.0890 mL | 0.4448 mL | 0.8895 mL |