Protoanemonin hydrate glucoside
PubChem CID: 11968858
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| Compound Synonyms | Protoanemonin hydrate glucoside, CHEBI:229194, 5-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyuran-2-one |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.7 |
| Molecular Formula | C11H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZQKZQUAXUPXEV-YMBNTVGMSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -0.262 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.273 |
| Compound Name | Protoanemonin hydrate glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 276.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.25849419999999984 |
| Inchi | InChI=1S/C11H16O8/c1-11(3-2-6(13)18-11)19-10-9(16)8(15)7(14)5(4-12)17-10/h2-3,5,7-10,12,14-16H,4H2,1H3/t5-,7-,8+,9-,10+,11?/m1/s1 |
| Smiles | CC1(C=CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Turbinata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clematis Terniflora (Plant) Rel Props:Source_db:cmaup_ingredients