Paratocarpin KCAS# 170900-13-7 |
Quality Control & MSDS
3D structure
Package In Stock
Number of papers citing our products
| Cas No. | 170900-13-7 | SDF | Download SDF |
| PubChem ID | 154831463.0 | Appearance | Powder |
| Formula | C20H18O5 | M.Wt | 338.36 |
| Type of Compound | Flavonoids | Storage | Desiccate at -20°C |
| Solubility | Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc. | ||
| Chemical Name | (8R)-5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one | ||
| SMILES | CC1(C=CC2=C(C3=C(C=C2O1)OC(CC3=O)C4=CC=C(C=C4)O)O)C | ||
| Standard InChIKey | JSAQPDCTCSLTHA-OAHLLOKOSA-N | ||
| Standard InChI | InChI=1S/C20H18O5/c1-20(2)8-7-13-16(25-20)10-17-18(19(13)23)14(22)9-15(24-17)11-3-5-12(21)6-4-11/h3-8,10,15,21,23H,9H2,1-2H3/t15-/m1/s1 | ||
| General tips | For obtaining a higher solubility , please warm the tube at 37 ℃ and shake it in the ultrasonic bath for a while.Stock solution can be stored below -20℃ for several months. We recommend that you prepare and use the solution on the same day. However, if the test schedule requires, the stock solutions can be prepared in advance, and the stock solution must be sealed and stored below -20℃. In general, the stock solution can be kept for several months. Before use, we recommend that you leave the vial at room temperature for at least an hour before opening it. |
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| About Packaging | 1. The packaging of the product may be reversed during transportation, cause the high purity compounds to adhere to the neck or cap of the vial.Take the vail out of its packaging and shake gently until the compounds fall to the bottom of the vial. 2. For liquid products, please centrifuge at 500xg to gather the liquid to the bottom of the vial. 3. Try to avoid loss or contamination during the experiment. |
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| Shipping Condition | Packaging according to customer requirements(5mg, 10mg, 20mg and more). Ship via FedEx, DHL, UPS, EMS or other couriers with RT, or blue ice upon request. | ||
Paratocarpin K Dilution Calculator
Paratocarpin K Molarity Calculator
| 1 mg | 5 mg | 10 mg | 20 mg | 25 mg | |
| 1 mM | 2.9554 mL | 14.7772 mL | 29.5543 mL | 59.1086 mL | 73.8858 mL |
| 5 mM | 0.5911 mL | 2.9554 mL | 5.9109 mL | 11.8217 mL | 14.7772 mL |
| 10 mM | 0.2955 mL | 1.4777 mL | 2.9554 mL | 5.9109 mL | 7.3886 mL |
| 50 mM | 0.0591 mL | 0.2955 mL | 0.5911 mL | 1.1822 mL | 1.4777 mL |
| 100 mM | 0.0296 mL | 0.1478 mL | 0.2955 mL | 0.5911 mL | 0.7389 mL |
| * Note: If you are in the process of experiment, it's necessary to make the dilution ratios of the samples. The dilution data above is only for reference. Normally, it's can get a better solubility within lower of Concentrations. | |||||
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V-domain Ig suppressor of T cell activation (VISTA) is an immune checkpoint and is a type I transmembrane protein. VISTA is linked to immunotherapy resistance, and it is a potential immune therapeutic target, especially for triple-negative breast cancer. It expresses at a high concentration in regulatory T cells and myeloid-derived suppressor cells, and its functional blockade is found to delay tumor growth. A useful medicinal plant database for drug designing (MPD3), which is a collection of phytochemicals from diverse plant families, was employed in virtual screening against VISTA to prioritize natural inhibitors against VISTA. Three compounds, Paratocarpin K (PubChem ID: 14187087), 3-(1H-Indol-3-yl)-2-(trimethylazaniumyl)propanoate (PubChem ID: 3861164), and 2-[(5-Benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-1,3,4-oxadiazole (PubChem ID: 6494266), having binding energies stronger than -6 kcal/mol were found to have two common hydrogen bond interactions with VISTA active site residues: Arg54 and Arg127. The dynamics of the compound-VISTA complexes were further explored to infer binding stability of the systems. Results revealed that the compound 14187087 and 6494266 systems are highly stable with an average RMSD of 1.31 A. Further affirmation on the results was achieved by running MM-GBSA on the MD simulation trajectories, which re-ranked 14187087 as the top-binder with a net binding energy value of -33.33 kcal/mol. In conclusion, the present study successfully predicted natural compounds that have the potential to block the function of VISTA and therefore can be utilized further in experimental studies to validate their real anti-VISTA activity.
