Polygalasaponin II
Basic information
- CAS
162857-62-7- Standard SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
IYMDTUUDLAHXGD-NDQJOVDZSA-N- Molecular formula
- C48H78O19
- Average molar mass
- 959.1 g/mol
Overview
Polygalasaponin II has been reported in Polygala japonica with data available.
Names & identifiers
- Preferred name
- Polygalasaponin II
- IUPAC
- [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- English name
- Polygalasaponin II
- Molecular formula
- C48H78O19
- Molecular weight
- 959.12
Names & synonyms
162857-62-7RefChem:175144((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl) (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate(2R,3S,4R,5S,6S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl (4as,6ar,6BR,8as,9R,10R,11R,12as,12BR,14BS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(((2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid(2R,3S,4R,5S,6S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (4as,6ar,6BR,8as,9R,10R,11R,12as,12BR,14BS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 315 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 10
- Heavy atoms
- 67
- Formal charge
- 0
- Complexity
- 1,840
Physicochemical properties
- Boiling point
- 1024.9 · 1024.9±65.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 12.62 · 12.62±0.70(Predicted)
Chemistry & industry
Applications
UsesPolygalasaponin LII is a triterpenoid saponin that ca n be isolated from the roots of Polygala japonica Houtt[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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