2-(Hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
PubChem CID: 346
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| Compound Synonyms | 4-Hydroxyphenyl hexopyranoside, NSC4036, p-Hydroxyphenyl .beta.-D-glucoside, Hydroquinone .beta.-D-glucopyranoside, p-Hydroxyphenyl .beta.-D-glucopyranoside, .beta.-D-Glucopyranoside, 4-hydroxyphenyl, b-Arbutin, MFCD09838262, .beta.-Arbutin, (c) paragraph sign-Arbutin, SCHEMBL36352, MLS006012040, CHEMBL79041, SCHEMBL20468232, 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol, DTXSID20859416, BJRNKVDFDLYUGJ-UHFFFAOYSA-N, HMS1648K06, HMS3655F18, BCP18027, BCP18147, BDBM50130191, STL451054, AKOS001581355, AKOS021730279, AC-8030, 4-Hydroxyphenyl .beta.-D-glucopyranoside, DA-35335, SMR001215811, SY051904, SY056800, NS00004042, 2-Hydroxymethyl-6-(4-hydroxy-phenoxy)-tetrahydro-pyran-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 19.0 |
| Description | Arbutin is a glycoside, a glycosylated hydroquinone extracted from the bearberry plant in the genus Arctostaphylos. It inhibits tyrosinase and thus prevents the formation of melanin. Arbutin is therefore used as a skin-lightening agent. Arbutin is found in wheat, and is concentrated in pear skins (Pyrus communis) . It has been found as biomarker for the consumption of pears. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Is Pains | False |
| Molecular Formula | C12H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJRNKVDFDLYUGJ-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 3.0 |
| Synonyms | &beta, -D-Glucopyranoside, 4-hydroxyphenyl, 4-Hydroxyphenyl b-D-glucopyranoside, 9CI, 8CI, 4-hydroxyphenyl beta-D-glucopyranoside, 4-Hydroxyphenyl-beta-D-glucopyranoside, Arbutinum, Arbutoside, Beta-arbutin, Ericolin, Hydroquinone &beta, -d-glucopyranoside, Hydroquinone beta-d-glucopyranoside, Hydroquinone o-beta-d-glucopyranoside, Hydroquinone-glucose, Hydroquinone-o-beta-d-glucopyranoside, P-arbutin, P-hydroxyphenyl &beta, -d-glucopyranoside, P-hydroxyphenyl &beta, -d-glucoside, P-hydroxyphenyl beta-d-glucopyranoside, P-hydroxyphenyl beta-d-glucoside, Ursin, Uvasol |
| Compound Name | 2-(Hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.09 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 272.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 272.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7131528105263156 |
| Inchi | InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 |
| Smiles | C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all