[4-(2-aminoethylsulfanyl)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
| Internal ID | 35f53e00-f0ac-4d85-af16-3d140e67e52b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins > Catechin gallates |
| IUPAC Name | [4-(2-aminoethylsulfanyl)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)SCCN)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)SCCN)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O |
| InChI | InChI=1S/C24H23NO10S/c25-3-4-36-23-19-15(29)8-12(26)9-18(19)34-21(10-1-2-13(27)14(28)5-10)22(23)35-24(33)11-6-16(30)20(32)17(31)7-11/h1-2,5-9,21-23,26-32H,3-4,25H2 |
| InChI Key | BUOJWHRWJNBBQB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H23NO10S |
| Molecular Weight | 517.50 g/mol |
| Exact Mass | 517.10426710 g/mol |
| Topological Polar Surface Area (TPSA) | 229.00 Ų |
| XlogP | 1.90 |
| SCHEMBL6527492 |
![2D Structure of [4-(2-aminoethylsulfanyl)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/a76ff840-8640-11ee-8b84-a5dd778f3b30.jpg "2D Structure of [4-(2-aminoethylsulfanyl)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate")
| 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 | 99.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.59% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.03% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 91.65% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.19% | 97.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.09% | 94.42% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.69% | 83.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.09% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.07% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.10% | 95.56% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 84.77% | 97.53% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.62% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.48% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.47% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.38% | 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.
| Vitis vinifera |
| PubChem | 85315715 |
| LOTUS | LTS0172050 |
| wikiData | Q104946196 |