2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-8-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | ab5929b0-f8a9-49c2-b657-6d22e6a3f857 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-8-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | COC1=C2C(=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)O)O)C(=O)C=C(O2)C4=CC(=C(C=C4)O)O |
| SMILES (Isomeric) | COC1=C2C(=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C(=O)C=C(O2)C4=CC(=C(C=C4)O)O |
| InChI | InChI=1S/C22H22O13/c1-32-21-19-13(10(26)5-11(33-19)7-2-3-8(24)9(25)4-7)15(28)17(30)20(21)35-22-18(31)16(29)14(27)12(6-23)34-22/h2-5,12,14,16,18,22-25,27-31H,6H2,1H3/t12-,14-,16+,18-,22+/m1/s1 |
| InChI Key | BXYRUPOLNKJLJO-DCAXLZGCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O13 |
| Molecular Weight | 494.40 g/mol |
| Exact Mass | 494.10604075 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-8-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/981b9660-8232-11ee-9d4e-f56c274cea12.jpg "2D Structure of 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-8-methoxy-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 | 99.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.67% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.43% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.42% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.02% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.72% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.85% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.61% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.50% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.14% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.64% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.43% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.90% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.45% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.27% | 83.57% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.45% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.88% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.73% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.68% | 97.09% |
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.
| Vellozia nanuzae |
| PubChem | 163016934 |
| LOTUS | LTS0139764 |
| wikiData | Q104949013 |