| Size | Price | Stock | Qty |
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| Targets |
β-Hydroxyisovalerylshikonin targets protein tyrosine kinases (PTK), specifically the EGFR and v-Src receptors. It inhibits EGFR with an IC50 of 0.7 μM and v-Src with an IC50 of 1 μM. By inhibiting these kinases, it interferes with downstream signaling pathways involved in cell proliferation, survival, and angiogenesis.
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| ln Vitro |
In vitro, β-Hydroxyisovalerylshikonin is effective against a wide variety of tumor cell lines and most efficiently induces cell death in NCI-H522 and DMS114 cells. It exhibits significant inhibitory activity against protein tyrosine kinases with IC50 values of 0.7 μM for EGFR and 1 μM for v-Src. These activities make it a promising candidate for cancer research applications.
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| ln Vivo |
In vivo activity data for β-Hydroxyisovalerylshikonin are limited. Based on its potent in vitro antitumor activity, it is expected to exhibit efficacy in animal models of cancer. Its ability to inhibit EGFR and Src kinases suggests potential activity against tumors driven by these pathways. Further in vivo studies are needed to confirm its antitumor efficacy and establish pharmacokinetic and safety profiles.
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| Enzyme Assay |
In vitro kinase inhibition assays for β-Hydroxyisovalerylshikonin are conducted using recombinant EGFR and v-Src kinases. Kinase activity is measured using radiolabeled ATP (³³P-ATP) or fluorescence-based assays such as time-resolved fluorescence resonance energy transfer (TR-FRET). The compound is incubated with the kinase, substrate, and ATP at varying concentrations, and IC50 values are calculated from dose-response curves.
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| Cell Assay |
Cellular assays for β-Hydroxyisovalerylshikonin are performed using a panel of tumor cell lines including NCI-H522 and DMS114. Cells are seeded in 96-well plates and treated with compound concentrations ranging from 0.1 to 50 µM for 24-72 hours. Cell viability is assessed using MTT, CCK-8, or resazurin-based assays. Apoptosis is evaluated by flow cytometry using Annexin V/PI staining or by measuring caspase-3/7 activity.
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| Animal Protocol |
In vivo animal studies for β-Hydroxyisovalerylshikonin would typically utilize tumor xenograft models in immunodeficient mice. Mice bearing subcutaneous tumors derived from human cancer cell lines are treated with the compound via oral or intraperitoneal administration. Tumor growth is monitored by caliper measurements, and endpoints include tumor volume, tumor weight, and histopathological evaluation. Pharmacokinetic and toxicity parameters can also be assessed in these studies.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of β-Hydroxyisovalerylshikonin are not well characterized. The compound has a molecular weight of 388.41 and is soluble in DMSO (~10 mg/mL). It is a lipophilic naphthoquinone and is expected to have good membrane permeability. Standard PK studies in rodents would be required to determine absorption, distribution, metabolism, and excretion parameters.
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| Toxicity/Toxicokinetics |
Toxicological data for β-Hydroxyisovalerylshikonin are limited. As a natural product-derived compound, it may have a moderate safety profile. No significant acute toxicity has been reported. The compound is designated for research use only. Standard toxicity screening would involve acute and repeated-dose studies in rodents with evaluation of clinical signs, body weight, hematology, clinical chemistry, and histopathological examination.
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| References | |
| Additional Infomation |
β-hydroxyisovaleryl shikonin has been reported to be found in Onosma paniculata, Lithospermum erythrorhizon, and Echium plantagineum, and relevant data are available for reference.
β-Hydroxyisovalerylshikonin is a naturally occurring naphthoquinone from Lithospermum erythrorhizon that potently inhibits protein tyrosine kinases (EGFR IC50 = 0.7 μM, v-Src IC50 = 1 μM). It exhibits broad anticancer activity, inducing cell death in NCI-H522 and DMS114 cells. It is not clinically approved and is used as a research tool for cancer and kinase signaling studies. |
| Molecular Formula |
C21H24O7
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|---|---|
| Molecular Weight |
388.4111
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| Exact Mass |
388.152
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| CAS # |
7415-78-3
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| PubChem CID |
479502
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| Appearance |
Brown to black solid powder
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| Density |
1.312g/cm3
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| Boiling Point |
616.9ºC at 760 mmHg
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| Flash Point |
215.8ºC
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| Index of Refraction |
1.596
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| LogP |
2.832
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| Hydrogen Bond Donor Count |
3
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
28
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| Complexity |
700
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| Defined Atom Stereocenter Count |
1
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| SMILES |
CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)O)C
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| InChi Key |
MXANJRGHSFELEJ-MRXNPFEDSA-N
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| InChi Code |
InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3/t16-/m1/s1
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| Chemical Name |
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-hydroxy-3-methylbutanoate
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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 : ~10 mg/mL (~25.75 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1 mg/mL (2.57 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 10.0 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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: ≥ 1 mg/mL (2.57 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 10.0 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.5746 mL | 12.8730 mL | 25.7460 mL | |
| 5 mM | 0.5149 mL | 2.5746 mL | 5.1492 mL | |
| 10 mM | 0.2575 mL | 1.2873 mL | 2.5746 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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