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Antiviral API
- Arenavirus
- Cytomegalovirus (CMV)
- Endogenous Metabolite
- Enterovirus (EV)
- Epstein-Barr virus (EBV)
- Filovirus
- HCV Protease
- Hepatitis B Virus (HBV)
- Hepatitis C Virus (HCV)
- Herpes simplex Virus (HSV)
- HIF/HIF Prolyl-Hydroxylase
- HIV Integrase
- HIV Protease
- Human immunodeficiency Virus (HIV)
- Human papillomavirus (HPV)
- Influenza Virus
- Orthopoxvirus
- Others
- Respiratory syncytial Virus (RSV)
- Reverse Transcriptases (RTs)
- SARS-CoV
- Virus Protease
- Antiviral intermediates
Isoescin IA
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| Category | HIV Protease |
| CAS | 219944-39-5 |
| Description | Source from the herbs of Aesculus hippocastanum L. |
Product Information
| Synonyms | Aescin C |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid |
| Molecular Weight | 1131.28 |
| Molecular Formula | C55H86O24 |
| Canonical SMILES | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)COC(=O)C)O |
| InChI | InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-58,60-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1 |
| InChIKey | YOSIWGSGLDDTHJ-IVKVKCDBSA-N |
| Boiling Point | 1148.1±65.0 °C at 760 mmHg |
| Flash Point | 314.2±27.8 °C |
| Purity | > 95% |
| Density | 1.5±0.1 g/cm3 |
| Solubility | In Vitro: DMSO : 100 mg/mL(88.40 mM;Need ultrasonic) In Vivo: 1.Add each solvent one by one:10% DMSO >> 40%PEG300 >> 5%Tween-80 >> 45% saline Solubility: ≥ 2.5 mg/mL (2.21 mM); Clear solution 2.Add each solvent one by one:10% DMSO >> 90% (20%SBE-β-CD >> in saline) Solubility: ≥ 2.5 mg/mL (2.21 mM); Clear solution 3.Add each solvent one by one:10% DMSO >> 90%corn oil Solubility: ≥ 2.5 mg/mL (2.21 mM); Clear solution |
| Appearance | Powder |
| Storage | 4°C, protect from light * In solvent : -80°C, 6 months -20°C, 1 month (protect from light) |
| Complexity | 2300 |
| Exact Mass | 1130.55090361 |
| Index Of Refraction | 1.628 |
| Target | HIV Protease |
| Vapor Pressure | 0.0±0.6 mmHg at 25°C |
| XLogP3-AA | 0.1 |
