[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | 56a7edb8-5ab2-4944-8b09-8b42c5d2e022 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O)O |
| InChI | InChI=1S/C23H22O13/c1-8(24)33-7-16-19(29)21(31)22(32)23(36-16)35-15-6-14-17(20(30)18(15)28)12(27)5-13(34-14)9-2-3-10(25)11(26)4-9/h2-6,16,19,21-23,25-26,28-32H,7H2,1H3/t16-,19-,21+,22-,23-/m1/s1 |
| InChI Key | LPBYPYNZVDMCBN-MTHGGYLLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O13 |
| Molecular Weight | 506.40 g/mol |
| Exact Mass | 506.10604075 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d3a1dc20-860f-11ee-9915-a93a3b0d8d30.jpg "2D Structure of [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate")
| 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 | 99.51% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.36% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.05% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.98% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.53% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.07% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.15% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.86% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.19% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.70% | 94.45% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.60% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.55% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.74% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.60% | 95.89% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.53% | 95.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.95% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.88% | 86.92% |
| CHEMBL3194 | P02766 | Transthyretin | 83.66% | 90.71% |
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.
| Halophila ovalis subsp. ovalis |
| PubChem | 102025781 |
| LOTUS | LTS0058003 |
| wikiData | Q105155027 |