3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one
PubChem CID: 13940823
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| Compound Synonyms | B2703-477351, 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Description | 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4h-chromen-4-one is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4h-chromen-4-one is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4h-chromen-4-one can be found in alfalfa and gram bean, which makes 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4h-chromen-4-one a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C21H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQNOUCSPWAGQND-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.038 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.915 |
| Synonyms | 7-O-a-L-Rhamnopyranosyloxy-3,4',5-trihydroxyflavone, Kaempferol 7-rhamnoside, Kaempferol-7-rhamnoside |
| Compound Name | 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.107897683870968 |
| Inchi | InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3 |
| Smiles | CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Source_db:fooddb_chem_all