Neridienone ACAS# 53823-05-5 |
| Cas No. | 53823-05-5 | SDF | File under preparation. |
| PubChem ID | 100630.0 | Appearance | Powder |
| Formula | C21H26O3 | M.Wt | 326.4 |
| Type of Compound | N/A | Storage | Desiccate at -20°C |
| Solubility | Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc. | ||
| Chemical Name | (8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one | ||
| SMILES | CC(=O)C1=CCC2C1(C(CC3C2C=CC4=CC(=O)CCC34C)O)C | ||
| Standard InChIKey | UYGZZVKOVWATFR-GGLFOPPFSA-N | ||
| Standard InChI | InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-6,10,15,17-19,24H,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/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. | ||
Quality Control & MSDS
3D structure
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Neridienone A Dilution Calculator
Neridienone A Molarity Calculator
| 1 mg | 5 mg | 10 mg | 20 mg | 25 mg | |
| 1 mM | 3.0637 mL | 15.3186 mL | 30.6373 mL | 61.2745 mL | 76.5931 mL |
| 5 mM | 0.6127 mL | 3.0637 mL | 6.1275 mL | 12.2549 mL | 15.3186 mL |
| 10 mM | 0.3064 mL | 1.5319 mL | 3.0637 mL | 6.1275 mL | 7.6593 mL |
| 50 mM | 0.0613 mL | 0.3064 mL | 0.6127 mL | 1.2255 mL | 1.5319 mL |
| 100 mM | 0.0306 mL | 0.1532 mL | 0.3064 mL | 0.6127 mL | 0.7659 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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Structure-based virtual identification of natural inhibitors of SARS-CoV-2 and its Delta and Omicron variant proteins.[Pubmed:38051986]
Future Virol. 2023 May;18(7):421-438.
AIM: Structure-based identification of natural compounds against SARS-CoV-2, Delta and Omicron target proteins. MATERIALS & METHODS: Several known antiviral natural compounds were subjected to molecular docking and MD simulation against SARS-CoV-2 Mpro, Helicase and Spike, including Delta and Omicron Spikes. RESULTS: Of the docked ligands, 20 selected for each complex exhibited overall good binding affinities (-7.79 to -5.06 kcal/mol) with acceptable physiochemistry following Lipinski's rule. Finally, two best ligands from each complex upon simulation showed structural stability and compactness. CONCLUSION: Quercetin-3-acetyl-glucoside, Rutin, Kaempferol, Catechin, Orientin, Obetrioside and Neridienone A were identified as potential inhibitors of SARS-CoV-2 Mpro, Helicase and Spike, while Orientin and Obetrioside also showed good binding affinities with Omicron Spike. Catechin and Neridienone A formed stable complexes with Delta Spike.
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Three new pregnanes, 21-hydroxypregna-4,6-diene-3,12,20-trione (1), 20R-hydroxypregna-4,6-diene-3,12-dione (2), and 16beta,17beta-epoxy-12beta-hydroxypregna-4,6-diene-3,20-dione (3), were isolated from Nerium oleander, together with two known compounds, 12beta-hydroxypregna-4,6,16-triene-3,20-dione (Neridienone A, 4) and 20S,21-dihydroxypregna-4,6-diene-3,12-dione (neridienone B, 5). The structures of compounds 1-3 were established on the basis of their spectroscopic data. The anti-inflammatory activity in vitro of compounds 2-4 was examined on the basis of inhibitory activity against the induction of intercellular adhesion molecule-1 (ICAM-1), and compound 4 was active. The cytotoxic activity of compounds 1-5 was evaluated against four human cell lines, normal human fibroblast cells (WI-38), malignant tumor cells induced from WI-38 (VA-13), human liver tumor cells (HepG2), and human lung carcinoma cells (A-549). Compound 4 showed significant cell growth inhibition of VA-13 and HepG2 cells. The MDR-reversal activity of compounds 1-5 was evaluated on the basis of the amount of calcein accumulated in MDR human ovarian cancer 2780AD cells in the presence of each compound. Compounds 1, 2, and 5 showed significant effects on calcein accumulation.
Steroids from the roots of Nerium oleander.[Pubmed:10425146]
J Nat Prod. 1999 Jul;62(7):1065-7.
Two new cardenolides, 3beta-hydroxy-5alpha-carda-14(15), 20(22)-dienolide (beta-anhydroepidigitoxigenin) (1) and 3beta-O-(D-digitalosyl)-21-hydroxy-5beta-carda-8,14,16 , 20(22)-tetraenolide (neriumogenin-A-3beta-D-digitaloside) (2), and two known compounds, proceragenin and Neridienone A (3), have been isolated from the roots of Nerium oleander. The structures of 1 and 2 were elucidated on the basis of spectral data interpretation.
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