(2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | 26bcb7ec-ece9-423b-965a-891ceffe2c8f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
| IUPAC Name | (2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)O)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O |
| InChI | InChI=1S/C22H20O13/c1-32-14-3-7(2-11(25)16(14)26)12-6-10(24)15-9(23)4-8(5-13(15)34-12)33-22-19(29)17(27)18(28)20(35-22)21(30)31/h2-6,17-20,22-23,25-29H,1H3,(H,30,31)/t17-,18-,19-,20-,22+/m0/s1 |
| InChI Key | VIYRBNJECSXYSN-SPNOPHAYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O13 |
| Molecular Weight | 492.40 g/mol |
| Exact Mass | 492.09039069 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/11d93bb0-863e-11ee-b155-9f6ffeec0068.jpg "2D Structure of (2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-4-oxochromen-7-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 |
|---|---|---|---|---|---|
| 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 | 99.24% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.04% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.79% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 95.60% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.60% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.22% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.86% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.43% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.50% | 97.36% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.47% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.38% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.97% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.69% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.54% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.35% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.35% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.52% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.60% | 92.62% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.45% | 94.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.49% | 95.89% |
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.
| Medicago sativa |
| PubChem | 162889686 |
| LOTUS | LTS0165237 |
| wikiData | Q105287102 |