[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
| Internal ID | 35ad8e32-9746-48b8-a815-a71d5a17c285 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
| IUPAC Name | [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC(=O)C2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(=O)[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C27H28O15/c1-9-18(31)19(32)22(35)26(38-9)42-25(37)24-21(34)20(33)23(36)27(41-24)39-12-6-13(29)17-14(30)8-15(40-16(17)7-12)10-2-4-11(28)5-3-10/h2-9,18-24,26-29,31-36H,1H3/t9-,18-,19+,20+,21-,22+,23-,24+,26-,27-/m1/s1 |
| InChI Key | LZCVCOOLTLOLNZ-ADCZOAPFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28O15 |
| Molecular Weight | 592.50 g/mol |
| Exact Mass | 592.14282018 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/42642380-8596-11ee-8861-19b2d450f187.jpg "2D Structure of [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-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 | 99.03% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.64% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.29% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.01% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.85% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.59% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 91.60% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.58% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.19% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.82% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.82% | 95.56% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.66% | 95.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.48% | 85.14% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.37% | 97.36% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.93% | 95.78% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.34% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.12% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.12% | 81.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.26% | 95.89% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.19% | 96.00% |
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.
| Silybum marianum |
| PubChem | 162894173 |
| LOTUS | LTS0222928 |
| wikiData | Q105159773 |