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Dianversicoside C

HCID 178963983
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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)CC[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
AIBXBOWACXMYQP-SOZRLZBRSA-N
Summenformel
C66H104O34
Durchschnittliche Molmasse
1.441,5 g/mol
Monoisotopische Masse
1.440,64090041

Überblick

Dianversicoside C is a pentacyclic triterpenoid, a carboxylic ester, a hydroxy monocarboxylic acid and a triterpenoid saponin. 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 gypsogenic acid. It derives from a hydride of an oleanane.

Namen und Bezeichner

Bevorzugter Name
Dianversicoside C
IUPAC
(3S)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Namen und Synonyme

DIANVERSICOSIDE CCHEBI:6575723-O-beta-D-glucopyranosyl-3beta-hydroxyolean-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-glucopyranoside23-O-b-D-Glucopyranosyl-3b-hydroxyolean-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-glucopyranoside23-O-b-D-Glucopyranosyl-3b-hydroxyolean-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-glucopyranoside23-O-b-D-Glucopyranosyl-3b-hydroxyolean-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-glucopyranoside23-O-b-D-Glucopyranosyl-3b-hydroxyolean-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-glucopyranoside

Eigenschaften

Berechnete Struktureigenschaften

XLogP
-3,2
Polarare Oberfläche (TPSA)
554 Ų
H-Brücken-Donoren
19
H-Brücken-Akzeptoren
34
Frei drehbare Bindungen
23
Schwere Atome
100
Formalladung
0
Komplexität
2.930

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Auf dieser SeiteGrundinformationenÜberblickNamen und BezeichnerEigenschaftenZugehörige ReaktionenNotizen zur Verbindung
23-O-beta-D-Glucopyranosyl-3beta-hydroxyolean-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
23-O-beta-D-Glucopyranosyl-3beta-hydroxyolean-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
23-O-beta-D-Glucopyranosyl-3beta-hydroxyolean-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-glucopyranoside
RefChem:132664
(3S)-5-(((2R,3S,4S,5R,6R)-6-(((2R,3R,4S,5R,6S)-6-((4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl)oxy-3,5-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)methoxy)-3,4-dihydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid
Weitere Namen anzeigen
(3S)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[(4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acidQ27134241

Datenbank-Bezeichner

ChEMBL
CHEMBL563616
ChEBI
CHEBI:65757
Nikkaji
J2.730.170C