(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | 2e901fcb-ebd1-464d-b44b-cea4779a986c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-3-O-glucuronides |
| IUPAC Name | (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O |
| InChI | InChI=1S/C23H22O14/c1-33-9-5-7(3-4-8(9)24)19-20(36-23-18(30)16(28)17(29)21(37-23)22(31)32)15(27)12-10(35-19)6-11(34-2)13(25)14(12)26/h3-6,16-18,21,23-26,28-30H,1-2H3,(H,31,32)/t16-,17-,18+,21-,23+/m0/s1 |
| InChI Key | VEAQUGWEICGLMM-USFRMQJTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H22O14 |
| Molecular Weight | 522.40 g/mol |
| Exact Mass | 522.10095537 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b1f9c3c0-8577-11ee-a423-c9bbc2ebc97c.jpg "2D Structure of (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-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 | 98.51% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.76% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.97% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.09% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.64% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.97% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.69% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.21% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.26% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.98% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.46% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.68% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.52% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 87.45% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.88% | 95.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.83% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.54% | 94.73% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 84.08% | 98.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.22% | 92.62% |
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.
| Spinacia oleracea |
| PubChem | 101138781 |
| LOTUS | LTS0088085 |
| wikiData | Q105284469 |