(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | cd7970fa-8ec1-451e-ade8-d60b1e564000 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-8-O-glucuronides |
| IUPAC Name | (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O |
| InChI | InChI=1S/C22H20O12/c1-31-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)18(19(14)32-13)33-22-17(28)15(26)16(27)20(34-22)21(29)30/h2-7,15-17,20,22-23,25-28H,1H3,(H,29,30)/t15-,16-,17+,20-,22+/m0/s1 |
| InChI Key | ZMYPSKWZWWORAM-NTKSAMNMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O12 |
| Molecular Weight | 476.40 g/mol |
| Exact Mass | 476.09547607 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7508cff0-867b-11ee-a2ec-51508476bcad.jpg "2D Structure of (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-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 | 98.82% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.30% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.38% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.34% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.19% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.31% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.03% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.74% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.55% | 99.17% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 89.61% | 89.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.25% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 87.52% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.69% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.95% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.82% | 94.45% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.56% | 87.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.11% | 90.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.46% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.41% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.29% | 90.71% |
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.
| Erigeron bonariensis |
| Helicteres isora |
| PubChem | 11968644 |
| LOTUS | LTS0172970 |
| wikiData | Q105379831 |