Dianversicoside B
Grundinformationen
- Standard-SMILES
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[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]5CC[C@]43C)[C@@H]2C1- InChIKey
PNSMADRLWPYERC-USFLOVTGSA-N- Summenformel
- C60H94O30
- Durchschnittliche Molmasse
- 1.295,4 g/mol
- Monoisotopische Masse
- 1.294,58299161
Überblick
Dianversicoside B is a hydroxy carboxylic acid, a pentacyclic triterpenoid, a carboxylic ester, a triterpenoid saponin and a tetrasaccharide derivative. It has a role as an antineoplastic agent and a plant metabolite. It is functionally related to a 3-hydroxy-3-methylglutaric acid and a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane.
Namen und Bezeichner
- Bevorzugter Name
- Dianversicoside B
- IUPAC
- (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-4,5-dihydroxy-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-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-carboxylic acid
Namen und Synonyme
DIANVERSICOSIDE BCHEBI:657563beta,16alpha-dihydroxyolean-12-en-23alpha,28beta-dioic acid 28-O-[beta-D-glucopyranosyl(1->3)]{[beta-D-glucopyranosyl(1->2)][beta-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)]}-beta-D-glucopyranoside3b,16a-Dihydroxyolean-12-en-23a,28b-dioate 28-O-(b-D-glucopyranosyl(1->3))((b-D-glucopyranosyl(1->2))(b-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)))-b-D-glucopyranoside3b,16a-Dihydroxyolean-12-en-23a,28b-dioate 28-O-[b-D-glucopyranosyl(1->3)]{[b-D-glucopyranosyl(1->2)][b-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)]}-b-D-glucopyranoside3b,16a-Dihydroxyolean-12-en-23a,28b-dioic acid 28-O-(b-D-glucopyranosyl(1->3))((b-D-glucopyranosyl(1->2))(b-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)))-b-D-glucopyranoside3b,16a-Dihydroxyolean-12-en-23a,28b-dioic acid 28-O-[b-D-glucopyranosyl(1->3)]{[b-D-glucopyranosyl(1->2)][b-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)]}-b-D-glucopyranoside3beta,16alpha-Dihydroxyolean-12-en-23alpha,28beta-dioate 28-O-(beta-D-glucopyranosyl(1->3))((beta-D-glucopyranosyl(1->2))(beta-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)))-beta-D-glucopyranoside
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -2
- Polarare Oberfläche (TPSA)
- 495 Ų
- H-Brücken-Donoren
- 17
- H-Brücken-Akzeptoren
- 30
- Frei drehbare Bindungen
- 20
- Schwere Atome
- 90
- Formalladung
- 0
- Komplexität
- 2.630
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