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| Other Sizes |
| Targets |
Isotoosendanin targets SHP-2, enhancing its stability and reducing its ubiquitination, which leads to inhibition of the JAK/STAT3 signaling pathway. The compound also targets TGFβR1, inhibiting its kinase activity with an IC50 of 6732 nM. Its anti-inflammatory activity is mediated through inhibition of JAK/STAT3 signaling, while its analgesic effects are also observed. Further research is needed to fully characterize its molecular targets and mechanisms of action.
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| ln Vitro |
In vitro studies have demonstrated that Isotoosendanin inhibits the JAK/STAT3 signaling pathway by directly targeting SHP-2. The compound displays significant anti-inflammatory and analgesic activities. It also inhibits TGFβR1 kinase activity with an IC50 of 6732 nM. These in vitro findings support its potential applications in inflammation research and cancer research.
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| ln Vivo |
In vivo studies have demonstrated that Isotoosendanin exhibits significant anti-inflammatory effects in acetic acid-induced vascular permeability and λ-carrageenan-induced hind paw edema tests. The compound shows anti-inflammatory and analgesic activities in vivo. It is an orally active TGFβR1 inhibitor. These in vivo findings support its potential for further evaluation in inflammatory disease models. The compound is intended for research use only and is not for human therapeutic use.
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| Enzyme Assay |
In vitro enzyme assays for Isotoosendanin typically involve testing its inhibitory activity against TGFβR1 and its effects on the JAK/STAT3 signaling pathway. TGFβR1 kinase activity is measured using appropriate substrates and detection methods, with an IC50 of 6732 nM. SHP-2 targeting and JAK/STAT3 inhibition are assessed using Western blotting or ELISA. Anti-inflammatory activity is assessed by measuring inhibition of inflammatory mediator production. All assays are performed with appropriate controls.
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| Cell Assay |
In vitro cell-based assays for Isotoosendanin involve culturing cells to evaluate its anti-inflammatory and signaling effects. Cells are treated with varying concentrations of the compound and JAK/STAT3 signaling is assessed by measuring phosphorylation of STAT3. TGFβR1 inhibition is assessed by measuring downstream signaling. Inflammatory cytokine production is measured by ELISA. Cell viability is assessed using MTT or similar colorimetric assays. All experiments are performed with appropriate controls.
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| Animal Protocol |
In vivo animal experiments for Isotoosendanin have been conducted to evaluate its anti-inflammatory effects. Acetic acid-induced vascular permeability and λ-carrageenan-induced hind paw edema tests have been used. Animals are treated with the compound and inflammatory parameters assessed. Parameters assessed include vascular permeability, paw edema, and inflammatory markers. Control groups receiving vehicle alone are included for comparison. All procedures comply with institutional animal care and use committee guidelines.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of Isotoosendanin reflect its nature as a limonoid compound. It has a molecular weight of 574.62 and the molecular formula C30H38O11. The compound is orally active. It is stored as a powder at -20°C for up to 3 years. Complete pharmacokinetic profiling including half-life, clearance, volume of distribution, and bioavailability would require further systematic studies using appropriate analytical methods such as high-performance liquid chromatography-mass spectrometry.
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| Toxicity/Toxicokinetics |
The toxicity profile of Isotoosendanin has been evaluated in the context of its use as a research chemical. As a limonoid from Melia toosendan, it is expected to have a favorable safety profile at research concentrations. The compound is not approved for human therapeutic use and is intended for research purposes only. Long-term toxicity studies would be needed to fully establish its safety profile for pharmaceutical applications.
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| References | |
| Additional Infomation |
Isochuanliansu is a (1α,3α,4β,5α,7α,12α,13α,17α) isomer.
Isotoosendanin (CAS# 97871-44-8) has the molecular formula C30H38O11 and a molecular weight of 574.62. The compound is a limonoid isolated from Melia toosendan fruit. Isotoosendanin inhibits the JAK/STAT3 signaling pathway by targeting SHP-2. It is also a TGFβR1 inhibitor with an IC50 of 6732 nM. The compound displays significant anti-inflammatory and analgesic activities and is orally active. |
| Molecular Formula |
C30H38O11
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|---|---|
| Molecular Weight |
574.62
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| Exact Mass |
574.241
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| CAS # |
97871-44-8
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| PubChem CID |
126939
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| Appearance |
White to off-white solid
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
716.5±60.0 °C at 760 mmHg
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| Flash Point |
387.1±32.9 °C
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| Vapour Pressure |
0.0±2.4 mmHg at 25°C
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| Index of Refraction |
1.604
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| LogP |
-0.65
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| Hydrogen Bond Donor Count |
3
|
| Hydrogen Bond Acceptor Count |
11
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
41
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| Complexity |
1170
|
| Defined Atom Stereocenter Count |
11
|
| SMILES |
O1C(C2(C)[C@@H](C[C@@H]([C@@]3(C1)[C@H]2C[C@H]([C@@]1(C)[C@@H]2C(C[C@@H](C4=COC=C4)[C@]2(C)[C@H](C([C@H]31)=O)OC(C)=O)=O)O)O)OC(C)=O)O
|
| InChi Key |
GEHGAWHOBGXBGC-MIUHORAWSA-N
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| InChi Code |
InChI=1S/C30H38O11/c1-13(31)40-21-10-20(35)30-12-39-26(37)28(21,4)18(30)9-19(34)29(5)23-17(33)8-16(15-6-7-38-11-15)27(23,3)25(41-14(2)32)22(36)24(29)30/h6-7,11,16,18-21,23-26,34-35,37H,8-10,12H2,1-5H3/t16-,18-,19+,20-,21+,23+,24-,25-,26?,27-,28?,29-,30+/m0/s1
|
| Chemical Name |
[(1S,2S,4R,5S,6S,9S,10S,11R,13R,18S,20R)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate
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| Synonyms |
Isotoosendanin
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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: 25 mg/mL (43.51 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.35 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 (4.35 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 (4.35 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 | 1.7403 mL | 8.7014 mL | 17.4028 mL | |
| 5 mM | 0.3481 mL | 1.7403 mL | 3.4806 mL | |
| 10 mM | 0.1740 mL | 0.8701 mL | 1.7403 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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