[(2R,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | 54c0aea8-d3ce-4458-ac19-4aa4afd9bcc3 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
| IUPAC Name | [(2R,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)OC)O)O)O)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)OC)O)O)O)O)O |
| InChI | InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1/t19-,21+,22-,23-,25-/m1/s1 |
| InChI Key | WGYWEDJQQFKGID-VBLNTBNVSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C25H27O13+ |
| Molecular Weight | 535.50 g/mol |
| Exact Mass | 535.14516591 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/48f72250-85a4-11ee-9afa-3921af020673.jpg "2D Structure of [(2R,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate")
| 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 | 98.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.01% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.72% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.96% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.83% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.25% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.41% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.09% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.07% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.46% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.80% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.61% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.96% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.48% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.39% | 89.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.52% | 92.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.09% | 97.36% |
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.
| Vitis vinifera |
| PubChem | 163194611 |
| LOTUS | LTS0189918 |
| wikiData | Q105305133 |