[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-3-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
| Internal ID | 0d9d37df-e67a-4407-a6b0-c103720ad261 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | [2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-3-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate |
| SMILES (Canonical) | COC1=CC(=C2C(=C1)OC(=C(C2=O)OC(=O)C3C(C(C(C(O3)O)O)O)O)C4=CC(=C(C=C4)O)O)O |
| SMILES (Isomeric) | COC1=CC(=C2C(=C1)OC(=C(C2=O)OC(=O)[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)C4=CC(=C(C=C4)O)O)O |
| InChI | InChI=1S/C22H20O13/c1-32-8-5-11(25)13-12(6-8)33-18(7-2-3-9(23)10(24)4-7)19(14(13)26)34-22(31)20-16(28)15(27)17(29)21(30)35-20/h2-6,15-17,20-21,23-25,27-30H,1H3/t15-,16-,17+,20-,21+/m0/s1 |
| InChI Key | RRNFPQSNSWYLRC-CFPPRVJZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O13 |
| Molecular Weight | 492.40 g/mol |
| Exact Mass | 492.09039069 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-3-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4a7e4930-85d8-11ee-8a57-41384f6f2ba2.jpg "2D Structure of [2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-3-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-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 | 99.22% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.96% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.51% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.88% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.47% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.40% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.63% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.37% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.30% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.77% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.38% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.14% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.00% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.13% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.27% | 90.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.16% | 93.65% |
| CHEMBL3194 | P02766 | Transthyretin | 80.87% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.67% | 90.00% |
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.
| Tamarix aphylla |
| PubChem | 163046651 |
| LOTUS | LTS0063189 |
| wikiData | Q105244239 |