Oleanolic Acid 3-O-(O-Beta-D-Glucopyranosyl-(1->4)-O-Beta-D-Glucopyranosyl-(1->3)-O-Alpha-L-Rhamnopyranosyl-(1->2)-Alpha-L-Arabinopyranoside)
Grundinformationen
- CAS
244202-36-6- Standard-SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O- InChIKey
VDRZQZWUCOHKED-BXROMGGZSA-N- Summenformel
- C53H86O21
- Durchschnittliche Molmasse
- 1.059,2 g/mol
Überblick
Oleanolic acid 3-O-[O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->3)-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside] is a triterpenoid saponin that is the tetrasaccharide derivative of oleanolic acid. Isolated from the roots of Pulsatilla chinensis, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a tetrasaccharide derivative. It is functionally related to an oleanolic acid. It derives from a hydride of an oleanane.
Namen und Bezeichner
- Bevorzugter Name
- Oleanolic Acid 3-O-(O-Beta-D-Glucopyranosyl-(1->4)-O-Beta-D-Glucopyranosyl-(1->3)-O-Alpha-L-Rhamnopyranosyl-(1->2)-Alpha-L-Arabinopyranoside)
- IUPAC
- (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- Englischer Name
- AneMoside E-2
- Summenformel
- C53H86O21
- Molmasse
- 1059.25
Namen und Synonyme
CHEBI:66818oleanolic acid 3-O-[O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->3)-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside](3beta)-3-{[beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-L-arabinopyranosyl]oxy}olean-12-en-28-oic acid(3beta)-3-((beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-L-arabinopyranosyl)oxy)olean-12-en-28-oic acidOleanolic Acid 3-O-(O-Beta-D-Glucopyranosyl-(1->4)-O-Beta-D-Glucopyranosyl-(1->3)-O-Alpha-L-Rhamnopyranosyl-(1->2)-Alpha-L-Arabinopyranoside)RefChem:1093865(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2S,3R,4S,5S)-3-((2S,3R,4R,5S,6S)-4-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,1
- Polarare Oberfläche (TPSA)
- 334 Ų
- H-Brücken-Donoren
- 12
- H-Brücken-Akzeptoren
- 21
- Frei drehbare Bindungen
- 11
- Schwere Atome
- 74
- Formalladung
- 0
- Komplexität
- 2.040
Physikochemische Eigenschaften
- Schmelzpunkt
- 235 · 235-237 °C
- Dichte
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- 4 · 4+-.0.70(Predicted)
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