3-Hydroxyphloretin 2'-O-glucoside
PubChem CID: 102068587
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| Compound Synonyms | 3-Hydroxyphloretin 2'-O-glucoside, 3-Hydroxyphloridzin, 3-(3,4-dihydroxyphenyl)-1-(2,4-dihydroxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)propan-1-one, 3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one, CHEMBL4209400, DTXSID201341552 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 32.0 |
| Description | 3-hydroxyphloretin 2'-o-glucoside is a member of the class of compounds known as flavonoid o-glycosides. Flavonoid o-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 3-hydroxyphloretin 2'-o-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3-hydroxyphloretin 2'-o-glucoside can be found in apple, which makes 3-hydroxyphloretin 2'-o-glucoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P18031 |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 0.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C21H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AONTYURQWYQJNQ-QNDFHXLGSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -2.796 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.075 |
| Compound Name | 3-Hydroxyphloretin 2'-O-glucoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 452.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -2.7565544 |
| Inchi | InChI=1S/C21H24O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1,3,5-7,16,18-24,26-30H,2,4,8H2/t16-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Lithocarpus Polystachyus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Malus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all