(-)-ToddanolCAS# 77715-99-2 |
2D Structure
- Toddanone
Catalog No.:BCN3430
CAS No.:77636-08-9
Quality Control & MSDS
3D structure
Package In Stock
Number of papers citing our products
Cas No. | 77715-99-2 | SDF | Download SDF |
PubChem ID | 101628359 | Appearance | Cryst. |
Formula | C16H18O5 | M.Wt | 290.3 |
Type of Compound | Coumarins | Storage | Desiccate at -20°C |
Solubility | Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc. | ||
Chemical Name | 6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxychromen-2-one | ||
SMILES | CC(=C)C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O | ||
Standard InChIKey | RUCHZOCSENTTRO-GFCCVEGCSA-N | ||
Standard InChI | InChI=1S/C16H18O5/c1-9(2)12(17)7-11-13(19-3)8-14-10(16(11)20-4)5-6-15(18)21-14/h5-6,8,12,17H,1,7H2,2-4H3/t12-/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. |
Structure Identification | Yakugaku Zasshi Journal of the Pharmaceutical Society of Japan, 1991, 111(7):365-375.Studies on the chemical constituents of Rutaceae++ plants. LXVI. The chemical constituents of Toddalia asiatica (L.) Lam. (T. aculeata Pers.). (1). Chemical constituents of the root bark.[Reference: WebLink]
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(-)-Toddanol Dilution Calculator
(-)-Toddanol Molarity Calculator
1 mg | 5 mg | 10 mg | 20 mg | 25 mg | |
1 mM | 3.4447 mL | 17.2236 mL | 34.4471 mL | 68.8942 mL | 86.1178 mL |
5 mM | 0.6889 mL | 3.4447 mL | 6.8894 mL | 13.7788 mL | 17.2236 mL |
10 mM | 0.3445 mL | 1.7224 mL | 3.4447 mL | 6.8894 mL | 8.6118 mL |
50 mM | 0.0689 mL | 0.3445 mL | 0.6889 mL | 1.3779 mL | 1.7224 mL |
100 mM | 0.0344 mL | 0.1722 mL | 0.3445 mL | 0.6889 mL | 0.8612 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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Molecular Docking and Molecular Dynamics to Identify a Novel Human Immunodeficiency Virus Inhibitor from Alkaloids of Toddalia asiatica.[Pubmed:26929575]
Pharmacogn Mag. 2015 Oct;11(Suppl 3):S414-22.
BACKGROUND: Acquired immunodeficiency syndrome caused by human immunodeficiency virus (HIV) is an immunosuppressive disease. Over the past decades, it has plagued human health due to the grave consequences in its harness. OBJECTIVE: For this reason, anti-HIV agents are imperative, and the search for the same from natural resources would assure the safety. MATERIALS AND METHODS: In this investigation we have performed molecular docking, molecular property prediction, drug-likeness score, and molecular dynamics (MD) simulation to develop a novel anti-HIV drug. We have screened 12 alkaloids from a medicinal plant Toddalia asiatica for its probabilistic binding with the active site of the HIV-1-reverse transcriptase (HIV-1-RT) domain (the major contributor to the onset of the disease). RESULTS: The docking results were evaluated based on free energies of binding (DeltaG), and the results suggested (-)-Toddanol, toddanone, and toddalenone to be potent inhibitors of HIV-1-RT. In addition, the alkaloids were subjected to molecular property prediction analysis. (-)-Toddanol and toddanone with more rotatable bonds were found to have a drug-likeness score of 0.23 and 0.11, respectively. These scores were comparable with the standard anti-HIV drug zidovudine with a model score 0.28. Finally, two characteristic protein-ligand complexes were exposed to MD simulation to determine the stability of the predicted conformations. CONCLUSION: The (-)-Toddanol-RT complex showed higher stability and stronger H-bonds than toddanone-RT complex. Based on these observations, we firmly believe that the alkaloid (-)-Toddanol could aid in efficient HIV-1 drug discovery. SUMMARY: In the present study, the molecular docking and MD simulations are performed to explore the possible binding mode of HIV 1 RT with 12 alkaloids of T. asiatica. Molecular docking by AutoDock4 revealed three alkaloids (-)-Toddanol, toddanone, and toddalenone with highest binding affinity towards HIV 1 RT. The drug likeness model score revealed a positive score for (-)-Toddanol and toddanone which is comparable to the drug likeness score of the standard anti HIV drug zidovudine. Results from simulation analysis revealed that (-)-Toddanol RT complex is more stable than toddanone RT complex inferring (-)-Toddanol as a potential anti HIV drug molecule. Abbreviations used: HIV: Human immunodeficiency virus, HIV 1 RT: HIV 1 reverse transcriptase, RNase H: Ribonuclease H, MD: Molecular dynamics, PDB: Protein databank, RMSD: Root mean square deviation, RMSF: Root mean square fluctuation.