3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 662
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| Compound Synonyms | 724434-08-6, (+/-)-Dihydrokaempferol, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, 3,5,7,4''-TETRAHYDROXYFLAVANONE, 104486-98-8, 4H-1-Benzopyran-4-one,2,3-dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, trans-, 5150-32-3, KAEMPFEROL_met008, SCHEMBL39319, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-one, CHEMBL398847, DTXSID50274279, PADQINQHPQKXNL-UHFFFAOYSA-N, BCP20472, NSC327432, 4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, AKOS032948350, AT25341, NSC-327432, NCGC00488813-01, NS00134207, 2,3-Dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, , 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one #, 4H-1-Benzopyran-4-one,3-dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)- |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Description | Dihydrokaempferol, also known as aromadendrin, is a member of the class of compounds known as flavanonols. Flavanonols are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a hydroxyl group and a ketone at the carbon C2 and C3, respectively. Dihydrokaempferol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Dihydrokaempferol can be found in european plum and tea, which makes dihydrokaempferol a potential biomarker for the consumption of these food products. Aromadendrin (aromodedrin or dihydrokaempferol) is a flavanonol, a type of flavonoid. It can be found in the wood of Pinus sibirica . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9JM51, Q60795 |
| Iupac Name | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PADQINQHPQKXNL-UHFFFAOYSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -2.725 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.259 |
| Synonyms | 2,3-Dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 9CI, 3-Hydroxynaringenin, 3,4',5,7-Tetrahydroxyflavanone, 4',5,7-Trihydroxydihydroflavonol, Dihydrokaempferol |
| Compound Name | 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 288.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8093381428571425 |
| Inchi | InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H |
| Smiles | C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hovenia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Prunus Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all