Methyl 6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
| Internal ID | b98d0bcf-e8eb-43be-9f68-fc019e154181 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides |
| IUPAC Name | methyl 6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate |
| SMILES (Canonical) | COC(=O)C1C(C(C(C(O1)OC2=C(C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)O |
| SMILES (Isomeric) | COC(=O)C1C(C(C(C(O1)OC2=C(C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)O |
| InChI | InChI=1S/C22H20O12/c1-31-21(30)20-18(28)17(27)19(29)22(34-20)33-14-4-8(2-3-10(14)24)13-7-12(26)16-11(25)5-9(23)6-15(16)32-13/h2-7,17-20,22-25,27-29H,1H3 |
| InChI Key | YJPDUFUDVOEGKU-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-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-6-5-57-dihydroxy-4-oxochromen-2-yl-2-hydroxyphenoxy-345-trihydroxyoxane-2-carboxylate.jpg "2D Structure of Methyl 6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-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 | 98.86% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.94% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.47% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.31% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.35% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 91.17% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.52% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.70% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.29% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.22% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.17% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.77% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.38% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.00% | 96.09% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 83.72% | 89.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.48% | 86.33% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.75% | 96.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.24% | 95.78% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 80.14% | 97.03% |
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.
| Elsholtzia rugulosa |
| Vitex negundo |
| PubChem | 73312758 |
| LOTUS | LTS0191186 |
| wikiData | Q105349383 |