3-Hydroxytyrosol 3-O-glucoside
PubChem CID: 5315870
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| Compound Synonyms | Cimidahurinine, 142542-89-0, 3-Hydroxytyrosol 3-O-glucoside, Osmanthuside F, Cimidahurinin, UNII-J88XB1FJ39, J88XB1FJ39, (2S,3R,4S,5S,6R)-2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, beta-D-Glucopyranoside, 2-hydroxy-5-(2-hydroxyethyl)phenyl, CIMIDAHURNINE, Cimidahurinin, Cimidahurinine, HY-N3586, AKOS032948419, DA-62319, FS-10346, CS-0023891, Q27281344, .BETA.-D-GLUCOPYRANOSIDE, 2-HYDROXY-5-(2-HYDROXYETHYL)PHENYL, (2S,3R,4S,5S,6R)-2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C14H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOGCASCQGJEYDO-RKQHYHRCSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.767 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.854 |
| Compound Name | 3-Hydroxytyrosol 3-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8728153818181813 |
| Inchi | InChI=1S/C14H20O8/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1 |
| Smiles | C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligustrum Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ligustrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients