(3S)-3-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4-methoxy-4-oxobutanoic acid
| Internal ID | 789f6ba2-f451-4c59-b65a-6b426ed0ae11 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins |
| IUPAC Name | (3S)-3-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4-methoxy-4-oxobutanoic acid |
| SMILES (Canonical) | COC(=O)C(CC(=O)O)OC1CC2=C(C=C(C=C2OC1C3=CC(=C(C=C3)O)O)O)O |
| SMILES (Isomeric) | COC(=O)[C@H](CC(=O)O)O[C@@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O |
| InChI | InChI=1S/C20H20O10/c1-28-20(27)17(8-18(25)26)29-16-7-11-13(23)5-10(21)6-15(11)30-19(16)9-2-3-12(22)14(24)4-9/h2-6,16-17,19,21-24H,7-8H2,1H3,(H,25,26)/t16-,17+,19-/m1/s1 |
| InChI Key | KBRCLNZPIXOEQJ-ZIFCJYIRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O10 |
| Molecular Weight | 420.40 g/mol |
| Exact Mass | 420.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (3S)-3-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4-methoxy-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4ee458e0-86fd-11ee-bf5d-d7d57f59219f.jpg "2D Structure of (3S)-3-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4-methoxy-4-oxobutanoic acid")
| 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 | 99.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.43% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.09% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.99% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.73% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.93% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.11% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.56% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.19% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.99% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.42% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.66% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.80% | 90.17% |
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.
| Prunus cerasus |
| PubChem | 163013110 |
| LOTUS | LTS0128985 |
| wikiData | Q105138490 |