(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
| Internal ID | 49378e7e-f057-46db-b612-869e8ebb261b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
| IUPAC Name | (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=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)O |
| InChI | InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19+,21+/m0/s1 |
| InChI Key | JBFOLLJCGUCDQP-WXRGLTTHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H18O11 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.08491139 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0c1af450-8572-11ee-89cc-f1011b48b55a.jpg "2D Structure of (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-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 | 98.81% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.96% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 96.44% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.10% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.69% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.36% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.67% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.85% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.46% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.56% | 95.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.05% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.02% | 95.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.42% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.18% | 83.57% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 85.03% | 89.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.79% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.81% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.09% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.51% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.35% | 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.
| Acanthus ebracteatus |
| Bellis perennis |
| Echinops ritro |
| Fernandoa adenophylla |
| Fuchsia procumbens |
| Leucanthemum vulgare |
| Lippia alba |
| Picria fel-terrae |
| Riccia fluitans |
| Salvia fruticosa |
| Tanacetum parthenium |
| PubChem | 154496169 |
| LOTUS | LTS0075738 |
| wikiData | Q105124306 |