Idesin
PubChem CID: 21591972
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | IDESIN, (2S,3R,4S,5S,6R)-2-(2-hydroxy-6-(hydroxymethyl)phenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[2-hydroxy-6-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL2385171, SCHEMBL22807218, 2-beta-glucopyranosyloxy-3-hydroxybenzyl alcohol |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-hydroxy-6-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C13H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHQPAWAPIKTLIR-HMUNZLOLSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -0.712 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.737 |
| Compound Name | Idesin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 302.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6661583714285714 |
| Inchi | InChI=1S/C13H18O8/c14-4-6-2-1-3-7(16)12(6)21-13-11(19)10(18)9(17)8(5-15)20-13/h1-3,8-11,13-19H,4-5H2/t8-,9-,10+,11-,13+/m1/s1 |
| Smiles | C1=CC(=C(C(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Idesia Polycarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all