ONJISAPONIN E

Structure

2D structure of ONJISAPONIN E
2D structure
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3D model

Drawn and modelled with RDKit, 3D viewer 3Dmol.js. PubChem CID 21669943

Names and identifiers

Name

ONJISAPONIN E

IUPAC name

(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-((((2S,3R,4S,5R,6R)-3-(((2S,3R,4S,5R,6S)-5-(((2S,3R,4R,5R)-3,4-dihydroxy-5-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyl-5-(((E)-3-(3,4,5-trimethoxyphenyl)acryloyl)oxy)tetrahydro-2H-pyran-2-yl)oxy)carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-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)O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O[C@H]4[C@@H](O[C@@H]([C@@H]([C@@H]4O)OC(=O)/C=C/c5cc(c(c(c5)OC)OC)OC)C)OC(=O)[C@]67[C@H](C8=CC[C@@H]9[C@@]1([C@H]([C@@]([C@H]([C@H](C1)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)(C(=O)O)C)CC[C@]9([C@@]8(CC6)CO)C)C)C[C@@](CC7)(C)C

General information

Molecular formula

C71H106O33

Molecular weight

1,487.60 g/mol

Monoisotopic mass

1,486.6616 Da

Classification

Pathway:
Superclass:
Class:
Glycoside:
Yes

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

Plants with the compound

Plant Plant part Amount Reference
Polygala major Jacq. - -
Comprehensive characterization of in vivo metabolic profile of Polygalae radix based on ultra-high-performance liquid chromatography tandem mass spectrometry (SI) doi:10.1016/j.jpba.2018.12.005