3,5,7-Trihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one
PubChem CID: 15926902
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| Compound Synonyms | Kaempferol-4?-glucoside, 3,5,7-trihydroxy-2-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-4H-chromen-4-one, 3,5,7-trihydroxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one, 3,5,7-trihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Description | 3,5,7-trihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4h-chromen-4-one 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. 3,5,7-trihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4h-chromen-4-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3,5,7-trihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4h-chromen-4-one can be found in garden onion and sweet cherry, which makes 3,5,7-trihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4h-chromen-4-one a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,7-trihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C21H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUCGRWHWAGXNQS-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 4.0 |
| Synonyms | Kaempferol 4'-glucoside |
| Compound Name | 3,5,7-Trihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.101 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 448.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8141560000000005 |
| Inchi | InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-3-1-8(2-4-10)20-18(28)16(26)14-11(24)5-9(23)6-12(14)31-20/h1-6,13,15,17,19,21-25,27-29H,7H2 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Prunus Avium (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rubus Adenotrichos (Plant) Rel Props:Source_db:cmaup_ingredients