Dianversicoside E
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)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
JGRYZOSHBHWVJX-QPLFLNKMSA-N- Summenformel
- C60H96O31
- Durchschnittliche Molmasse
- 1.313,4 g/mol
- Monoisotopische Masse
- 1.312,59355629
Überblick
Dianversicoside E is 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 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane.
Namen und Bezeichner
- Bevorzugter Name
- Dianversicoside E
- IUPAC
- 8a-O-[(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] 4-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
Namen und Synonyme
DIANVERSICOSIDE ECHEBI:6575923-O-beta-D-glucopyranosyl-3beta,16alpha-dihydroxyolean-12-en-23alpha,28beta-dioic acid 28-O-[beta-D-glucopyranosyl(1->3)]{[beta-D-glucopyranosyl(1->2)][beta-D-glucopyranosyl(1->6)]}-beta-D-glucopyranoside23-O-b-D-Glucopyranosyl-3b,16a-dihydroxyolean-12-en-23a,28b-dioate 28-O-(b-D-glucopyranosyl(1->3))((b-D-glucopyranosyl(1->2))(b-D-glucopyranosyl(1->6)))-b-D-glucopyranoside23-O-b-D-Glucopyranosyl-3b,16a-dihydroxyolean-12-en-23a,28b-dioate 28-O-[b-D-glucopyranosyl(1->3)]{[b-D-glucopyranosyl(1->2)][b-D-glucopyranosyl(1->6)]}-b-D-glucopyranoside23-O-b-D-Glucopyranosyl-3b,16a-dihydroxyolean-12-en-23a,28b-dioic acid 28-O-(b-D-glucopyranosyl(1->3))((b-D-glucopyranosyl(1->2))(b-D-glucopyranosyl(1->6)))-b-D-glucopyranoside23-O-b-D-Glucopyranosyl-3b,16a-dihydroxyolean-12-en-23a,28b-dioic acid 28-O-[b-D-glucopyranosyl(1->3)]{[b-D-glucopyranosyl(1->2)][b-D-glucopyranosyl(1->6)]}-b-D-glucopyranoside23-O-beta-D-Glucopyranosyl-3beta,16alpha-dihydroxyolean-12-en-23alpha,28beta-dioate 28-O-(beta-D-glucopyranosyl(1->3))((beta-D-glucopyranosyl(1->2))(beta-D-glucopyranosyl(1->6)))-beta-D-glucopyranoside
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -2,8
- Polarare Oberfläche (TPSA)
- 511 Ų
- H-Brücken-Donoren
- 19
- H-Brücken-Akzeptoren
- 31
- Frei drehbare Bindungen
- 17
- Schwere Atome
- 91
- Formalladung
- 0
- Komplexität
- 2.590
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