POLYGALASAPONIN XLV

Structure

2D structure of POLYGALASAPONIN XLV
2D structure
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3D model

Drawn and modelled with RDKit, 3D viewer 3Dmol.js. PubChem CID 163048071

Names and identifiers

Name

POLYGALASAPONIN XLV

IUPAC name

(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-((((2S,3R,4S,5S,6R)-4-(((2S,3R,4S,5R,6R)-6-(acetoxymethyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-3-(((2S,3R,4S,5R,6S)-5-(((2S,3R,4R,5R)-3,4-dihydroxy-5-(((2S,3R,4S,5S,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)-5-(((E)-3-(3,4-dimethoxyphenyl)acryloyl)oxy)-6-methyltetrahydro-2H-pyran-2-yl)oxy)carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-(((2R,3R,4S,5R,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

C1[C@@H]2[C@](CCC1(C)C)(CC[C@@]1(C2=CC[C@H]2[C@]1(CC[C@@H]1[C@@]2(C[C@@H]([C@@H]([C@]1(C(=O)O)C)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O)C)C)CO)C(=O)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)COC(=O)C)OC(=O)/C=C/c1ccc(c(c1)OC)OC)C

General information

Molecular formula

C78H116O38

Molecular weight

1,661.75 g/mol

Monoisotopic mass

1,660.7145 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