Asperosaponin VI
Grundinformationen
- CAS
39524-08-8- Standard-SMILES
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
CCRXMHCQWYVXTE-HMRSNRLKSA-N- Summenformel
- C47H76O18
- Durchschnittliche Molmasse
- 929,1 g/mol
- Monoisotopische Masse
- 928,50316557
Überblick
Akebia saponin D is a triterpenoid saponin that is hederagenin attached to a alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage and a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 28 via an ester linkage. It is the active ingredient found in the traditional Chinese herb Radix Dipsaci. It has a role as an antineoplastic agent, an antilipemic drug, a bone density conservation agent, a neuroprotective agent, an anti-inflammatory agent, an apoptosis inducer and a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a triterpenoid saponin and a trisaccharide derivative. It is functionally related to a hederagenin.
Namen und Bezeichner
- Bevorzugter Name
- Asperosaponin VI
- IUPAC
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- Englischer Name
- Akebia saponin D
- Summenformel
- C47H76O18
- Molmasse
- 929.1
Namen und Synonyme
Asperosaponin VIAkebia saponin D39524-08-8[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl) (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate3,4,5-Trihydroxy-6-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-((3,4,5-trihydroxyoxan-2-yl)oxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid3,4,5-Trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 295 Ų
- H-Brücken-Donoren
- 11
- H-Brücken-Akzeptoren
- 18
- Frei drehbare Bindungen
- 10
- Schwere Atome
- 65
- Formalladung
- 0
- Komplexität
- 1.770
Physikochemische Eigenschaften
- Schmelzpunkt
- 234 · 234-235 °C
- Siedepunkt
- 990.2 · 990.2±65.0 °C(Predicted)
- Dichte
- 1.43 · 1.43
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- Löslichkeit
- DMSO (Slightly, Sonicated), Methanol (Slightly, Sonicated)
- Aggregatzustand
- Solid
- pka
- 12.5 · 12.50±0.70(Predicted)
- Farbe
- White to Pale Beige
- Biologische Quelle
- (Dipsacus asper)
- Wasserlöslichkeit
- 2 O: · H2O: 3mg/mL, clear (warmed)
- InChIKey
- CCRXMHCQWYVXTE-HMRSNRLKSA-N
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- wgk
- WGK 3
- hs_code
- 29389090
- safety_code
- 24/25
- Speicherklasse
- 11 - Combustible Solids
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