2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | 02ba8938-e2b2-476b-ab03-8e92430abc37 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18+,19-,20-,21-/m1/s1 |
| InChI Key | PEFNSGRTCBGNAN-RSRIQPTJSA-N |
| Popularity | 71 references in papers |
| Molecular Formula | C21H20O11 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/77c652e0-84d9-11ee-bea5-f100d0ccda8c.jpg "2D Structure of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL5880 | P60568 | Interleukin-2 |
20 nM |
Kd |
via Super-PRED
|
| CHEMBL1825 | P01375 | TNF-alpha |
790 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.63% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.48% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.15% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.74% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.63% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.06% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 91.20% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.16% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.56% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.09% | 94.73% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.65% | 95.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.98% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.53% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.37% | 85.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.30% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.81% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.33% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.74% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.10% | 95.89% |
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.
| Apium graveolens |
| PubChem | 13093777 |
| LOTUS | LTS0063860 |
| wikiData | Q104400559 |