| Size | Price | |
|---|---|---|
| 500mg | ||
| 1g | ||
| Other Sizes |
| Targets |
The precise molecular target of 7β-hydroxycucurbitacin B has not been definitively identified in the available literature. As a hydroxylated derivative of cucurbitacin B, which is well-characterized as an inhibitor of the JAK/STAT3 signaling pathway and a disruptor of the actin cytoskeleton via the RhoA/ROCK pathway, 7β-hydroxycucurbitacin B may share similar mechanisms. The compound violates the Rule of Five and Brenk rule, and a search of the ChEMBL database (version 20) indicates no known biological activities have been reported for this substance . Further target identification studies using chemoproteomic approaches (such as affinity chromatography or cellular thermal shift assays) are needed for this specific compound.
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| ln Vitro |
The ChEMBL database (version 20) reports no known activities for this compound, indicating that comprehensive bioactivity screening has not yet been published . As a structural analogue of cucurbitacin B (which exhibits potent cytotoxicity against various human cancer cell lines with IC50 values in the nanomolar to low micromolar range), 7β-hydroxycucurbitacin B may retain significant antiproliferative activity, but direct experimental confirmation is required. Related cucurbitacin derivatives such as 23,24-dihydro-7β-hydroxycucurbitacin B have also been isolated from Cucumis melo, suggesting that the 7β-hydroxy modification may be a naturally occurring structural variation within the cucurbitacin family .
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| ln Vivo |
Related cucurbitacin compounds (such as cucurbitacin B and cucurbitacin R) have demonstrated in vivo anti-inflammatory and antitumor activities in animal models, suggesting that 7β-hydroxycucurbitacin B may have potential for in vivo efficacy, but direct studies are required.
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| Enzyme Assay |
For related cucurbitacin compounds, standard assays typically involve evaluating inhibition of the JAK/STAT3 signaling pathway using techniques such as Western blot analysis to assess phosphorylation levels of JAK2 and STAT3 proteins in treated cell lysates. Target engagement studies may employ methods such as surface plasmon resonance (SPR) for direct binding affinity measurements, cellular thermal shift assay (CETSA) for target confirmation in live cells, or affinity chromatography using immobilized compound to pull down binding proteins from cell lysates followed by LC-MS/MS identification. The absence of known activities in ChEMBL suggests that such assays have not yet been reported for this compound .
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| Cell Assay |
However, general cytotoxicity testing for cucurbitacin compounds has been performed using standard methods. A typical protocol for related compounds: (1) Culture human cancer cell lines (e.g., A-549 lung carcinoma, HCT-15 colon adenocarcinoma, or SK-OV-3 ovarian cancer cells) in appropriate media such as RPMI-1640 or DMEM supplemented with 10% fetal bovine serum; (2) Seed cells in 96-well plates at a density of 5,000-10,000 cells per well; (3) Allow cells to adhere overnight; (4) Treat with 7β-hydroxycucurbitacin B at various concentrations (typically 0.1-100 µM) for 48-72 hours; (5) Assess cell viability using MTT or SRB colorimetric assays; (6) Measure absorbance using a microplate reader and calculate IC50 values by regression analysis. The predicted logS value of -4.4 indicates moderate water solubility .
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| Animal Protocol |
For related cucurbitacin compounds, standard in vivo protocols typically involve administration via intraperitoneal injection or oral gavage in rodent models (e.g., mice or rats). For low water solubility compounds like 7β-hydroxycucurbitacin B (predicted logP ~1.98-2.55, water solubility -4.4 logS), recommended formulation strategies may include DMSO:PEG300:Tween 80:Saline (10:40:5:45) for injection or suspension in 0.5% CMC-Na for oral administration . Doses are typically determined based on preliminary toxicity studies and pharmacokinetic profiles of related compounds.
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| ADME/Pharmacokinetics |
Based on its physicochemical properties, the compound has a molecular weight of 574.71, predicted logP values ranging from 1.98 to 2.55 (moderately lipophilic), a topological polar surface area (TPSA) of 158.4 Ų, with 4 hydrogen bond donors and 9 hydrogen bond acceptors . The molecular complexity is high (1250), which may present challenges for oral absorption . The compound violates the Rule of Five (Mw > 500, TPSA > 140), indicating potential bioavailability limitations . Predicted logS is -4.4, indicating low water solubility (approximately 0.04 mg/mL) . GI absorption is predicted to be low. For in vivo formulation, solubility enhancers such as DMSO, PEG300, Tween 80, or cyclodextrins are recommended .
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| Toxicity/Toxicokinetics |
According to computational predictions, the compound violates the Brenk rule (True), which may indicate potential toxicity concerns related to structural alerts or reactive functional groups . The Pfizer 3/75 rule and GSK 4/400 rule may also be violated given the compound's high molecular weight and high TPSA . Cucurbitacins as a class are known to exhibit significant cytotoxicity at low concentrations, which underlies their antitumor activity but also raises concerns for potential off-target toxicity. It should be emphasized that this compound is strictly for research use only and is not approved for human therapeutic use . TargetMol explicitly states that all their products are for scientific research or drug approval purposes only and cannot be used in humans .
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| References |
[1]. https://pubchem.ncbi.nlm.nih.gov/compound/44139608
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| Molecular Formula |
C32H46O9
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|---|---|
| Molecular Weight |
574.70
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| Exact Mass |
574.314183
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| CAS # |
1135141-79-5
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| Appearance |
Typically exists as solids at room temperature
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| SMILES |
CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3C(O)C=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C |c:23|
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| Synonyms |
7β-Hydroxycucurbitacin B;
7beta-hydroxycucurbitacin B; ((E,6R)-6-hydroxy-2-methyl-5-oxo-6-((2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)hept-3-en-2-yl) acetate; [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate; 7b-Hydroxycucurbitacin b; ...; 1135141-79-5;
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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 | 1.7400 mL | 8.7002 mL | 17.4004 mL | |
| 5 mM | 0.3480 mL | 1.7400 mL | 3.4801 mL | |
| 10 mM | 0.1740 mL | 0.8700 mL | 1.7400 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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