methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(2-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylate
| Internal ID | 7c483e16-942b-4c1c-a446-1c5c8d0ba14b |
| 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-[[(2S)-5-hydroxy-2-(2-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=CC=C4O)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=CC=C4O)O)O)O)O |
| InChI | InChI=1S/C22H22O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-9-6-12(24)16-13(25)8-14(32-15(16)7-9)10-4-2-3-5-11(10)23/h2-7,14,17-20,22-24,26-28H,8H2,1H3/t14-,17-,18-,19+,20-,22+/m0/s1 |
| InChI Key | IENACIKURRXMBA-QBUJOIIVSA-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-[[(2S)-5-hydroxy-2-(2-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/50b1ce30-856c-11ee-8039-8f2ff4de2a1b.jpg "2D Structure of methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(2-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 | 99.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.05% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.95% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.20% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.56% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.11% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.57% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.39% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.33% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.16% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.09% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.21% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.01% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.45% | 94.45% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.40% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.53% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.03% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.03% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.24% | 94.00% |
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.
| Scutellaria ramosissima |
| PubChem | 21770582 |
| LOTUS | LTS0197301 |
| wikiData | Q105158516 |