(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21591966
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL464317, SCHEMBL7153303 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P23739 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.5 |
| Molecular Formula | C12H23NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBRQYNWRPMAGGE-WUYFHPBOSA-N |
| Fcsp3 | 1.0 |
| Logs | -6.009 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.78 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 309.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 309.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.7238470000000004 |
| Inchi | InChI=1S/C12H23NO8/c14-3-5-11(6(16)1-2-13-5)21-12-10(19)9(18)8(17)7(4-15)20-12/h5-19H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12+/m1/s1 |
| Smiles | C1CN[C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaonema Treubii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Castanospermum Australe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Xanthocercis Zambesiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all