3-[[(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]methoxy]-3-oxopropanoic acid
| Internal ID | 68946c1e-3633-46a1-95a9-409868a26ed9 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
| IUPAC Name | 3-[[(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]methoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@@H]([C@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O |
| InChI | InChI=1S/C26H26O15/c1-36-15-3-10(4-16(37-2)21(15)32)25-17(7-12-13(28)5-11(27)6-14(12)39-25)40-26-24(35)23(34)22(33)18(41-26)9-38-20(31)8-19(29)30/h3-7,18,22-24,26,33-35H,8-9H2,1-2H3,(H3-,27,28,29,30,32)/p+1/t18-,22+,23-,24-,26-/m1/s1 |
| InChI Key | ORZQHBRJUMAOIF-RMILRPCASA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C26H27O15+ |
| Molecular Weight | 579.50 g/mol |
| Exact Mass | 579.13499515 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 3-[[(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]methoxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c0f28d20-86a3-11ee-88b8-45fefd675222.jpg "2D Structure of 3-[[(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]methoxy]-3-oxopropanoic acid")
| 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 | 98.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.88% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.15% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.93% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.73% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.42% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.26% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.26% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.01% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.35% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.84% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.98% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.98% | 92.62% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.72% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.97% | 94.73% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.92% | 82.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.32% | 95.50% |
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.
| Malva subovata |
| PubChem | 163189258 |
| LOTUS | LTS0198776 |
| wikiData | Q105198592 |