Dianversicoside G
Grundinformationen
- 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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[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)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
NKURNVCWJJFIBK-VIYGISPWSA-N- Summenformel
- C59H94O29
- Durchschnittliche Molmasse
- 1.267,4 g/mol
- Monoisotopische Masse
- 1.266,58807699
Überblick
Dianversicoside G is a monocarboxylic acid, a pentacyclic triterpenoid, a carboxylic ester and a triterpenoid saponin. It has a role as an antineoplastic agent and a plant metabolite. It is functionally related to a gypsogenic acid. It derives from a hydride of an oleanane.
Namen und Bezeichner
- Bevorzugter Name
- Dianversicoside G
- IUPAC
- (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Namen und Synonyme
DIANVERSICOSIDE GCHEBI:657613-O-alpha-L-arabinopyranosylolean-12-en-23,28-dioic acid 28-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranoside3-O-a-L-Arabinopyranosylolean-12-en-23,28-dioate 28-O-b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl-(1->6)-(b-D-glucopyranosyl-(1->3))-b-D-glucopyranoside3-O-a-L-Arabinopyranosylolean-12-en-23,28-dioate 28-O-b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl-(1->6)-[b-D-glucopyranosyl-(1->3)]-b-D-glucopyranoside3-O-a-L-Arabinopyranosylolean-12-en-23,28-dioic acid 28-O-b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl-(1->6)-(b-D-glucopyranosyl-(1->3))-b-D-glucopyranoside3-O-a-L-Arabinopyranosylolean-12-en-23,28-dioic acid 28-O-b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl-(1->6)-[b-D-glucopyranosyl-(1->3)]-b-D-glucopyranoside3-O-alpha-L-Arabinopyranosylolean-12-en-23,28-dioate 28-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-(beta-D-glucopyranosyl-(1->3))-beta-D-glucopyranoside3-O-alpha-L-Arabinopyranosylolean-12-en-23,28-dioate 28-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranoside
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -2,5
- Polarare Oberfläche (TPSA)
- 470 Ų
- H-Brücken-Donoren
- 17
- H-Brücken-Akzeptoren
- 29
- Frei drehbare Bindungen
- 16
- Schwere Atome
- 88
- Formalladung
- 0
- Komplexität
- 2.490
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