(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[8-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
| Internal ID | b0bebf19-2f06-426a-bb5e-5fdbe1e51220 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
| IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[8-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)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)13-7-11(23)10-5-6-12(14(24)18(10)30-13)31-21-17(27)15(25)16(26)19(32-21)20(28)29/h1-7,15-17,19,21-22,24-27H,(H,28,29)/t15-,16-,17+,19-,21+/m0/s1 |
| InChI Key | GTDSSCNJWWPJHR-BHWDSYMASA-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 | 0.60 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[8-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f06c9490-84fd-11ee-975c-f32b4b98b252.jpg "2D Structure of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[8-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 | 98.85% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.81% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.87% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 96.67% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.06% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.52% | 99.17% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.58% | 83.57% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.54% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.07% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.11% | 95.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 89.69% | 98.35% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.56% | 95.78% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.05% | 94.00% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 86.29% | 89.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.52% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.30% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.00% | 95.89% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.26% | 95.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.96% | 95.89% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.18% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.71% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.18% | 96.21% |
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.
| Silybum marianum |
| PubChem | 162902636 |
| LOTUS | LTS0164477 |
| wikiData | Q105018487 |