2-[3-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3,5,7-triol
| Internal ID | d727f17b-b24b-40ff-a525-5ba1c6465288 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins |
| IUPAC Name | 2-[3-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3,5,7-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-14-2-1-8(3-12(14)25)20-13(26)6-10-11(24)4-9(23)5-15(10)30-20/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18-,19+,21-/m1/s1 |
| InChI Key | CSNMEDJMOXSNRZ-BKZNIZDZSA-O |
| Popularity | 2 references in papers |
| Molecular Formula | C21H21O11+ |
| Molecular Weight | 449.40 g/mol |
| Exact Mass | 449.10838648 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 2-[3-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3,5,7-triol](https://plantaedb.com/storage/docs/compounds/2023/11/be398020-873e-11ee-abc5-d9056cc881ef.jpg "2D Structure of 2-[3-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3,5,7-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 | 96.84% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.98% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 93.68% | 95.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.43% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.23% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.25% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.25% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.40% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.51% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.33% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.29% | 86.92% |
| CHEMBL3194 | P02766 | Transthyretin | 85.86% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.35% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.58% | 92.94% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 81.57% | 96.69% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.41% | 83.57% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.37% | 95.83% |
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.
| Allium cepa |
| PubChem | 163190145 |
| LOTUS | LTS0095683 |
| wikiData | Q104969451 |