3-hydroxyphloretin 2'-O-xylosylglucoside
PubChem CID: 121225502
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| Compound Synonyms | 3-hydroxyphloretin 2'-O-xylosylglucoside, 3-Hydroxyphloretin 2'-O-xylosyl-glucoside, CHEBI:88354, DTXSID801341550, 3-hydroxyphloretin 2'-(6-O-xylosylglucoside), Q27160203, 3-hydroxyphloretin 2'-(6-O-beta-xylosyl-beta-glucoside), 3-hydroxyphloretin 2'-(6-O-beta-D-xylosyl-beta-D-glucoside), 2-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 41.0 |
| Description | 3-hydroxyphloretin 2'-o-xylosyl-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-xylosyl-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3-hydroxyphloretin 2'-o-xylosyl-glucoside can be found in apple, which makes 3-hydroxyphloretin 2'-o-xylosyl-glucoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]propan-1-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Is Pains | True |
| Molecular Formula | C26H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILXISCCVBSLKSX-SUFHHTCNSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 9.0 |
| Compound Name | 3-hydroxyphloretin 2'-O-xylosylglucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.174 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 584.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 584.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.072352765853662 |
| Inchi | InChI=1S/C26H32O15/c27-11-6-15(31)19(13(29)4-2-10-1-3-12(28)14(30)5-10)17(7-11)40-26-24(37)22(35)21(34)18(41-26)9-39-25-23(36)20(33)16(32)8-38-25/h1,3,5-7,16,18,20-28,30-37H,2,4,8-9H2/t16-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3C(=O)CCC4=CC(=C(C=C4)O)O)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients