(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | bfbcb097-5873-4cf0-8088-8d3bfc873f2e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-3-O-glucuronides |
| IUPAC Name | (2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O |
| InChI | InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15+,16+,19+,21-/m1/s1 |
| InChI Key | DUBCCGAQYVUYEU-VFKUPZNOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H18O13 |
| Molecular Weight | 478.40 g/mol |
| Exact Mass | 478.07474062 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2f196e90-85a4-11ee-a277-2b36a794b690.jpg "2D Structure of (2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL5573 | P09923 | Intestinal alkaline phosphatase |
891 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.20% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.65% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.48% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.19% | 95.64% |
| CHEMBL3194 | P02766 | Transthyretin | 95.03% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.20% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.90% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.55% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.68% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.43% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.42% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.30% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.71% | 99.23% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.61% | 95.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.14% | 90.71% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 82.33% | 97.53% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.84% | 94.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.17% | 96.00% |
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.
| Campanula glomerata |
| Fuchsia fulgens |
| Hypericum perforatum |
| Persicaria hydropiper |
| Psidium guajava |
| Salvia blepharophylla |
| Theobroma grandiflorum |
| PubChem | 154497005 |
| LOTUS | LTS0221249 |
| wikiData | Q104989147 |