3-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
| Internal ID | b82c9500-6507-4f1f-9c25-810b3d69473b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
| IUPAC Name | 3-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=[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)O)O |
| InChI | InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17-,20-,21-,22-,24-/m1/s1 |
| InChI Key | ROQLTZUOXIQBDO-PGDPNNLMSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C24H23O14+ |
| Molecular Weight | 535.40 g/mol |
| Exact Mass | 535.10878040 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 3-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/089a39f0-84bf-11ee-b8c1-41d6cb1b19cc.jpg "2D Structure of 3-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-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 | 99.23% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.03% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.06% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.04% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.71% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.99% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.33% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.27% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.88% | 95.83% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.21% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.66% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.35% | 83.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.35% | 95.56% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.72% | 82.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.29% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.10% | 94.33% |
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 sativum |
| Allium schoenoprasum |
| Allium victorialis |
| Dracula chimaera |
| Lactuca sativa |
| Phalaris arundinacea |
| Phragmites australis |
| Tricyrtis formosana |
| PubChem | 154496402 |
| LOTUS | LTS0186341 |
| wikiData | Q105242407 |