(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 44575502
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL472021, BDBM50478440 |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | Q72547 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -5.5 |
| Molecular Formula | C15H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPJPQXHWHOMKBP-HQDWSMQCSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.716 |
| Rotatable Bond Count | 8.0 |
| Logd | -3.339 |
| Compound Name | (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 416.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.5714687999999999 |
| Inchi | InChI=1S/C15H28O13/c16-1-5(18)3-25-14-13(24)11(22)9(20)7(28-14)4-26-15-12(23)10(21)8(19)6(2-17)27-15/h5-24H,1-4H2/t5-,6-,7-,8+,9+,10+,11+,12-,13-,14-,15+/m1/s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H](CO)O)O)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Indica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all