Methyl 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylate
| Internal ID | 7e3f31e0-cf1b-49ea-b7d5-7aaa56a5d5f0 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
| IUPAC Name | methyl 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylate |
| SMILES (Canonical) | COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)C(=O)OC)O)O)O |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)C(=O)OC)O)O)O |
| InChI | InChI=1S/C23H22O12/c1-31-20-14(34-23-19(29)17(27)18(28)21(35-23)22(30)32-2)8-13-15(16(20)26)11(25)7-12(33-13)9-3-5-10(24)6-4-9/h3-8,17-19,21,23-24,26-29H,1-2H3 |
| InChI Key | FAWDUWSALXIKNE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O12 |
| Molecular Weight | 490.40 g/mol |
| Exact Mass | 490.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of Methyl 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/31e09420-863a-11ee-9915-7d29cb8f2748.jpg "2D Structure of Methyl 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-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 | 99.23% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.32% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.54% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.38% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.63% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.46% | 95.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.42% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.15% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.63% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.43% | 86.33% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 87.81% | 97.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.69% | 95.56% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 85.50% | 89.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.47% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.53% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.29% | 96.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.10% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 81.63% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.22% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.84% | 98.75% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.69% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.37% | 94.33% |
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.
| Centaurea urvillei |
| Millingtonia hortensis |
| PubChem | 74977859 |
| LOTUS | LTS0118440 |
| wikiData | Q104992469 |