2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
| Internal ID | 4c6d5f57-b61e-43d4-9735-2a8d936b5aa9 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3C(C(C(C(O3)CO)O)O)O)O)C4=CC(=C(C=C4)O)O |
| SMILES (Isomeric) | C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3C(C(C(C(O3)CO)O)O)O)O)C4=CC(=C(C=C4)O)O |
| InChI | InChI=1S/C21H22O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-3,5,12,14,17,19-24,26-30H,4,6H2 |
| InChI Key | FNJRUYGFVNGXTL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O11 |
| Molecular Weight | 450.40 g/mol |
| Exact Mass | 450.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | -0.40 |
| NCGC00384787-01!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one |
![2D Structure of 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/30e84400-863b-11ee-9f81-f145ba098280.jpg "2D Structure of 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.75% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.84% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.69% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.11% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.79% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.33% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.05% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.36% | 99.15% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.94% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.98% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.95% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.40% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.79% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.43% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.54% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.40% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Aspalathus linearis |
| Ulmus wallichiana |
| PubChem | 44715644 |
| LOTUS | LTS0035211 |
| wikiData | Q104998333 |