(2S,3R,4S,5S,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | f29f023d-7d07-469e-83c4-f977db4faa80 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | (2S,3R,4S,5S,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C1C(C(OC2=C1C(=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@H](OC2=C1C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O |
| InChI | InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-5,13,16-29H,6-7H2/t13-,16-,17+,18-,19+,20+,21+/m0/s1 |
| InChI Key | ZESJTWVSXGZYTD-LBDMABOLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O11 |
| Molecular Weight | 452.40 g/mol |
| Exact Mass | 452.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e4407e10-853f-11ee-b8cb-7f0a57d16115.jpg "2D Structure of (2S,3R,4S,5S,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.91% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.38% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.63% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.90% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.87% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.82% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.30% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.59% | 99.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.57% | 96.37% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.54% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.39% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.31% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.37% | 90.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.99% | 95.83% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.95% | 95.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.23% | 94.45% |
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.
| Hypericum erectum |
| PubChem | 154496323 |
| LOTUS | LTS0142857 |
| wikiData | Q105373652 |