CID 5748168
| Internal ID | efcf9a08-ab40-44cc-bee9-432697dabac6 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins > Catechin gallates |
| IUPAC Name | [(2R,3R)-2-[3,5-dihydroxy-6-oxo-4-(3,4,5-trihydroxybenzoyl)oxy-8-[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4OC(=O)C5=CC(=C(C(=C5)O)O)O)O)C6C(CC7=C(C=C(C=C7O6)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C5=C(C(=O)C=C(C=C45)C6[C@@H](CC7=C(C=C(C=C7O6)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O |
| InChI | InChI=1S/C43H32O20/c44-17-7-23(45)21-12-30(52)39(61-33(21)8-17)14-1-19-20(11-32(54)41(35(19)38(57)29(51)2-14)63-43(59)16-5-27(49)37(56)28(50)6-16)40-31(53)13-22-24(46)9-18(10-34(22)62-40)60-42(58)15-3-25(47)36(55)26(48)4-15/h1-11,30-31,39-40,44-50,52-56H,12-13H2,(H,51,57)/t30-,31-,39?,40-/m1/s1 |
| InChI Key | TUJOKWPTOVJHLY-JBJHRQGLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H32O20 |
| Molecular Weight | 868.70 g/mol |
| Exact Mass | 868.14869341 g/mol |
| Topological Polar Surface Area (TPSA) | 351.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
| 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 | 99.77% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.71% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.61% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.93% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.24% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.18% | 94.45% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 89.77% | 95.55% |
| CHEMBL3194 | P02766 | Transthyretin | 89.49% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.44% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.20% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.06% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.53% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.48% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.86% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.15% | 99.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.01% | 92.98% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.26% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.81% | 95.56% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.74% | 91.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.41% | 92.94% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.97% | 96.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.61% | 96.12% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.38% | 97.53% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 81.03% | 96.73% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.31% | 96.37% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.21% | 95.64% |
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.
| Camellia sinensis |
| PubChem | 5748168 |
| LOTUS | LTS0220245 |
| wikiData | Q7777226 |