Methyl 6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
| Internal ID | 7045cdc5-5822-4ed2-ad2b-187afe59400a |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
| IUPAC Name | methyl 6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate |
| SMILES (Canonical) | COC(=O)C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O |
| SMILES (Isomeric) | COC(=O)C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O |
| InChI | InChI=1S/C22H20O12/c1-31-21(30)20-18(28)17(27)19(29)22(34-20)32-9-5-12(25)16-13(26)7-14(33-15(16)6-9)8-2-3-10(23)11(24)4-8/h2-7,17-20,22-25,27-29H,1H3 |
| InChI Key | VQDVPEBDINWLHZ-UHFFFAOYSA-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 Methyl 6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/fcd2a6f0-85e2-11ee-8403-eda7b2a0165b.jpg "2D Structure of Methyl 6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate")
| 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 | 99.48% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.47% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.95% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.63% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.87% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.04% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.89% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.90% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.16% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.50% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.40% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.78% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 83.74% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.66% | 99.17% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 82.55% | 89.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.13% | 93.65% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.93% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.79% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.13% | 81.11% |
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.
| Crepidiastrum denticulatum subsp. denticulatum |
| Ocimum tenuiflorum |
| Perilla frutescens |
| Youngia japonica |
| PubChem | 74977642 |
| LOTUS | LTS0088544 |
| wikiData | Q105291195 |