(2R,3S,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | a4d92f1a-2968-4827-b1b7-2879cfdb560c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
| IUPAC Name | (2R,3S,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m0/s1 |
| InChI Key | ABVCUBUIXWJYSE-UNJWAJPSSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C21H21O10+ |
| Molecular Weight | 433.40 g/mol |
| Exact Mass | 433.11347186 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/14d90210-86bd-11ee-9655-05564e9b37bd.jpg "2D Structure of (2R,3S,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-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 | 98.93% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.26% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.04% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.04% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.80% | 96.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 91.53% | 95.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.11% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.23% | 98.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.12% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.34% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.26% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.40% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 84.56% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.33% | 91.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.32% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.28% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.11% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.35% | 95.83% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.21% | 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.
| Aronia melanocarpa |
| Phaseolus vulgaris |
| Punica granatum |
| Rubus chamaemorus |
| Rubus idaeus |
| PubChem | 9867509 |
| LOTUS | LTS0140621 |
| wikiData | Q104667385 |