2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | 4db84bc4-0364-4665-a2bb-2cf3b6a7a042 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1O)O)C2=C(C(=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 |
| InChI | InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)9-2-1-7(23)3-10(9)24/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 |
| InChI Key | BCWBZRHEHFRQGI-HMGRVEAOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H20O12 |
| Molecular Weight | 464.40 g/mol |
| Exact Mass | 464.09547607 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of 2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/582e89d0-834b-11ee-81ba-555301fb3105.jpg "2D Structure of 2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,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 |
|---|---|---|---|---|---|
| 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 | 99.62% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.09% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.99% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.58% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.26% | 95.64% |
| CHEMBL3194 | P02766 | Transthyretin | 93.12% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.97% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.41% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.17% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.59% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.28% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.03% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.36% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.32% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.78% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.34% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.45% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.70% | 90.71% |
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.
| Dioscorea bulbifera |
| Morus nigra |
| PubChem | 45269053 |
| LOTUS | LTS0088924 |
| wikiData | Q104923673 |