Methyl 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxane-2-carboxylate
| Internal ID | 16607e9b-e353-4a0c-866f-c3ac38c0cb98 |
| 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)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxane-2-carboxylate |
| SMILES (Canonical) | COC(=O)C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O |
| SMILES (Isomeric) | COC(=O)C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O |
| InChI | InChI=1S/C28H30O17/c1-40-26(39)25-20(36)19(35)22(38)27(45-25)41-11-6-12(31)15-13(7-11)42-23(9-2-4-10(30)5-3-9)24(17(15)33)44-28-21(37)18(34)16(32)14(8-29)43-28/h2-7,14,16,18-22,25,27-32,34-38H,8H2,1H3 |
| InChI Key | VKWWFQHDXLAMGH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H30O17 |
| Molecular Weight | 638.50 g/mol |
| Exact Mass | 638.14829948 g/mol |
| Topological Polar Surface Area (TPSA) | 272.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of Methyl 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3c754890-84bc-11ee-9c98-6930a01c25b5.jpg "2D Structure of Methyl 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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 | 99.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.96% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.83% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.71% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.50% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.94% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.28% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.28% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.71% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.99% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.88% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.73% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.84% | 86.92% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.28% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.10% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.53% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.89% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.20% | 90.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.05% | 95.83% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.72% | 95.89% |
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.
| Corchorus olitorius |
| PubChem | 75067072 |
| LOTUS | LTS0202859 |
| wikiData | Q105288175 |