(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2,3,4,5-tetrol
PubChem CID: 5315931
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2,3,4,5-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C21H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYNDNVUZUIOHDA-JGZRDRAOSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -1.519 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.728 |
| Compound Name | (2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2,3,4,5-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 492.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1099270352941186 |
| Inchi | InChI=1S/C21H32O13/c1-8(9-3-4-10(23)11(5-9)30-2)7-31-20-17(28)18(13(24)12(6-22)32-20)33-21-16(27)14(25)15(26)19(29)34-21/h3-5,8,12-29H,6-7H2,1-2H3/t8?,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-/m1/s1 |
| Smiles | CC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)C3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cistanche Salsa (Plant) Rel Props:Source_db:cmaup_ingredients