ONJISAPONIN B
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Drawn and modelled with RDKit, 3D viewer 3Dmol.js. PubChem CID 21669942
Name
ONJISAPONIN B
IUPAC name
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-((((2S,3R,4S,5S,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)-5-(((E)-3-(4-methoxyphenyl)acryloyl)oxy)-6-methyl-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)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]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(CC[C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]6CC(CC7)(C)C)CO)C)OC(=O)/C=C/c1ccc(cc1)OC)O)O)O
Molecular formula
C75H112O35
Molecular weight
1,573.69 g/mol
Monoisotopic mass
1,572.6984 Da
Chemical classification: NPClassifier (Kim et al., 2021)
| 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
|