HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Lup-20(29)-en-28-olsure, 3-Hydroxy-, (3β)-
MAIRIN · BETULIC ACID · Betulinic · ALS-357 · Betulinic acid technical grade, 90% · (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentaMethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid · Platanol · Ccris 6748
Identifikatoren & physikalische Daten
| CAS No. | 472-15-1 |
|---|---|
| Summenformel | C30H48O3 |
| Durchschnittliche Molmasse | 456,7 g/mol |
| Monoisotopische Masse | 456,3603454 g/mol |
| SMILES | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
| InChIKey | QGJZLNKBHJESQX-FZFNOLFKSA-N |
| PubChem CID | 64971 |
| ChEMBL | CHEMBL269277 |
| ChEBI | CHEBI:3087 |
| EC No. | 207-448-8 |
| DTXSID | DTXSID80861974 |
| Lokaler Name | Lup-20(29)-en-28-olsure, 3-Hydroxy-, (3β)- |
Chemische & physikalische Eigenschaften
| XLogP | 8,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 33 |
| Formalladung | 0 |
| Komplexität | 861 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Lipide | Lipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C30 isoprenoids (triterpenes) [PR0106] |
| Schmelzpunkt | 316 - 318 °C295-298 °C (dec.) (lit.) |
| Physical Description | Solid |
| Siedepunkt | 550.0±33.0 °C(Predicted) |
| Dichte | 1.065±0.06 g/cm3(Predicted) |
| Brechungsindex | 7.8 ° (C=0.9, Pyridine) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Soluble in DMSO (up to 25 mg/ml) or in Ethanol (up to 25 mg/ml). |
| pKa (Säurekonstante) | 4.61±0.70(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White or off-white |
| Merck | 14,1190 |
| Stabilität | Stable for 2 years from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20° for up to 2 months. |
| Hauptanwendungen | food and beverages |
| Kosmetik-Inhaltsstoffe Funktionen | SKIN CONDITIONING |
| InChIKey | QGJZLNKBHJESQX-FZFNOLFKSA-N |
| SMILES | CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O |
| LogP (Verteilungskoeffizient) | 7.653 (est) |
| CAS Datenbank | 472-15-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 96.7% (29 of 30) of all reports.Not ClassifiedAggregated GHS information provided per 30 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29181985 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Betulinic Acid is a natural pentacyclic triterpenoid. Betulinic Acid displays anti-inflammatory and anti-HIV activity. Betulinic Acid selectively induces apoptosis in tumor cells by directly activati ng the mitochondrial pathway of apoptosis through a p53- and CD95-independent mechanism. Betulinic Acid also exhibits TGR5 agonist activity