methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylate
| Internal ID | 55fc2138-6c17-4ce3-95af-d26bb79c5a62 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
| IUPAC Name | methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylate |
| SMILES (Canonical) | COC(=O)C1C(C(C(C(O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC=C(C=C4)O)O)O)O)O |
| SMILES (Isomeric) | COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=O)C[C@@H](OC3=C2)C4=CC=C(C=C4)O)O)O)O)O |
| InChI | InChI=1S/C22H22O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-11-6-12(24)16-13(25)8-14(32-15(16)7-11)9-2-4-10(23)5-3-9/h2-7,14,17-20,22-24,26-28H,8H2,1H3/t14-,17+,18+,19-,20+,22-/m1/s1 |
| InChI Key | VXDMNDDYZSDEEQ-CYCKLWOHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O11 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a6b61950-82bf-11ee-826e-01cb9fb64e62.jpg "2D Structure of methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-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 | 99.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.47% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.99% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.70% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.88% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.44% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.27% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.38% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.87% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.79% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.55% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.90% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.96% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.74% | 94.80% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 84.80% | 97.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.69% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.00% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.63% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.10% | 98.75% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.17% | 97.53% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.76% | 96.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.29% | 91.07% |
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.
| Garcinia prainiana |
| PubChem | 53465591 |
| LOTUS | LTS0192097 |
| wikiData | Q105298435 |