Schoenoside
PubChem CID: 11826212
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| Compound Synonyms | Schoenoside, (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-(6-hydroxy-5-methoxy-1-benzofuran-2-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-(6-hydroxy-5-methoxy-1-benzofuran-2-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C21H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPWGPITYYOQXEV-YMQHIKHWSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Schoenoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.121 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 434.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.248025916129033 |
| Inchi | InChI=1S/C21H22O10/c1-28-16-5-10-4-14(30-15(10)7-13(16)24)9-2-11(23)6-12(3-9)29-21-20(27)19(26)18(25)17(8-22)31-21/h2-7,17-27H,8H2,1H3/t17-,18-,19+,20-,21-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schoenocaulon Officinale (Plant) Rel Props:Source_db:cmaup_ingredients