(2S,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | 84aa31d9-eaf1-4c9b-ac80-9e1b0245756f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=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)O |
| InChI | InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21-/m0/s1 |
| InChI Key | VSUOKLTVXQRUSG-UNJWAJPSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H18O12 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.07982601 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6084da60-862e-11ee-b455-5ddafac7a691.jpg "2D Structure of (2S,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.55% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.36% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.18% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 96.16% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.12% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.00% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.03% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.24% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.05% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.09% | 95.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.47% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.18% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.51% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.83% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.69% | 83.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.66% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.84% | 85.14% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.75% | 95.64% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.62% | 97.36% |
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.
| Lactuca indica |
| Pedicularis longiflora |
| Tanacetum parthenium |
| Tripora divaricata |
| PubChem | 25202164 |
| LOTUS | LTS0135773 |
| wikiData | Q105292536 |