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[1S-(1α,4aα,5α,7α,7aα)]-1,4a,5,6,7,7a-Hexahydro-4a,5,7-trihydroxy-7-methylcyclopenta[c]pyran-1-yl-β-D-glucopyranosid
Harpagide, 98%, from Harpagophytum procumbens D.C. · Habasid · hapagide · HARPAGIDE · HARPAGIDE(P) · 20-deoxyingemol · EINECS 230-050-0 · Harpagide (Standard)
![Molekülstruktur von [1S-(1α,4aα,5α,7α,7aα)]-1,4a,5,6,7,7a-Hexahydro-4a,5,7-trihydroxy-7-methylcyclopenta[c]pyran-1-yl-β-D-glucopyranosid](/img/chemical/93045.png)
Identifikatoren & physikalische Daten
| CAS No. | 6926-08-5 |
|---|---|
| Summenformel | C15H24O10 |
| Durchschnittliche Molmasse | 364,34 g/mol |
| Monoisotopische Masse | 364,13694696 g/mol |
| SMILES | C[C@]1(O)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 |
| InChIKey | XUWSHXDEJOOIND-YYDKPPGPSA-N |
| PubChem CID | 93045 |
| ChEMBL | CHEMBL430183 |
| EC No. | 230-050-0 |
| DTXSID | DTXSID30988983 |
| Lokaler Name | [1S-(1α,4aα,5α,7α,7aα)]-1,4a,5,6,7,7a-Hexahydro-4a,5,7-trihydroxy-7-methylcyclopenta[c]pyran-1-yl-β-D-glucopyranosid |
Chemische & physikalische Eigenschaften
| XLogP | -3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 169 |
| H-Brücken-Donoren | 7 |
| H-Brücken-Akzeptoren | 10 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 25 |
| Formalladung | 0 |
| Komplexität | 528 |
| Siedepunkt | 637.1±55.0 °C(Predicted) |
| Dichte | 1.66±0.1 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Soluble in methanol and water |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 12.10±0.70(Predicted) |
| Farbe | Colorless-light yellow |
| Hauptanwendungen | food and beverages |
| Kosmetik-Inhaltsstoffe Funktionen | SKIN PROTECTINGSKIN CONDITIONING |
| InChI | 1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1 |
| InChIKey | XUWSHXDEJOOIND-YYDKPPGPSA-N |
| SMILES | O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)O[C@@H]2OC=C[C@@]3([C@H]2[C@](C[C@H]3O)(O)C)O |
| LogP (Verteilungskoeffizient) | -3.690 (est) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 29389090 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
Harpagide is an iridoid glycoside along with Harpagoside (H105275) with the potential to be strong anti-inflammatory agents providing the bulk of the observed effects from their plant origins.