SAPONARIOSIDE A

Structure

2D structure of SAPONARIOSIDE A
2D structure
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3D model

Drawn and modelled with RDKit, 3D viewer 3Dmol.js. PubChem CID 21672137

Names and identifiers

Name

SAPONARIOSIDE A

IUPAC name

(2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-((((2S,3R,4S,5R,6R)-5-(((2S,3R,4R,5R,6R)-5-acetoxy-3-hydroxy-6-methyl-4-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3-(((2S,3R,4S,5R,6S)-5-(((2S,3R,4S,5R)-3,5-dihydroxy-4-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-3-hydroxy-5-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid

SMILES

C[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)O)O[C@H]4[C@@H](O[C@@H]([C@@H]([C@@H]4O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O[C@@H]6OC[C@H]([C@@H]([C@H]6O)O)O)OC(=O)C)C)C)OC(=O)[C@@]78[C@@H](C[C@]9([C@]1([C@@H]([C@@]2([C@H]([C@@]([C@H](CC2)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C(=O)O)(C=O)C)CC1)C)CC=C9[C@@H]7C[C@@](CC8)(C)C)C)C)O

General information

Molecular formula

C82H128O45

Molecular weight

1,833.88 g/mol

Monoisotopic mass

1,832.7728 Da

Classification

Pathway:
Superclass:
Class:
Glycoside:
Yes

Chemical classification: NPClassifier (Kim et al., 2021)

Plants with the compound

Plant Plant part Amount Reference
Saponaria officinalis L. - -
Jia, Z.H., Koike, K., Nikaido, T. (1998). Major triterpenoid saponins from Saponaria officinalis. J Nat Prod, 61(11), 1368-1373 doi:10.1021/np980167u