[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate
| Internal ID | 89a971a8-423b-4c6b-9722-fab79d75c1fc |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins > Catechin gallates |
| IUPAC Name | [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC)O)C(=O)OC2CC3=C(C=C(C=C3OC2C4=CC(=C(C=C4)O)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC)O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O |
| InChI | InChI=1S/C24H22O10/c1-31-20-7-12(6-18(29)23(20)32-2)24(30)34-21-10-14-16(27)8-13(25)9-19(14)33-22(21)11-3-4-15(26)17(28)5-11/h3-9,21-22,25-29H,10H2,1-2H3/t21-,22-/m1/s1 |
| InChI Key | JWIQGEHENPTWPA-FGZHOGPDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H22O10 |
| Molecular Weight | 470.40 g/mol |
| Exact Mass | 470.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/67f8acb0-85d5-11ee-af28-2f4610782f11.jpg "2D Structure of [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate")
| 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 | 98.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 95.91% | 92.98% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.58% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.88% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 94.18% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.19% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.18% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.42% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.46% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.59% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.61% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.40% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.39% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.91% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.47% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.67% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.13% | 97.14% |
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.
| Fagopyrum esculentum |
| PubChem | 10719151 |
| LOTUS | LTS0155148 |
| wikiData | Q105136179 |