2-S-glutathionyl caftaric acid
| Internal ID | d3ea5eab-1529-4a99-8849-0090bcde6f23 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[(E)-3-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-hydroxybutanedioic acid |
| SMILES (Canonical) | C1=CC(=C(C(=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O |
| SMILES (Isomeric) | C1=CC(=C(C(=C1/C=C/C(=O)OC(C(C(=O)O)O)C(=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O |
| InChI | InChI=1S/C23H27N3O15S/c24-10(21(35)36)3-5-13(28)26-11(20(34)25-7-14(29)30)8-42-19-9(1-4-12(27)16(19)32)2-6-15(31)41-18(23(39)40)17(33)22(37)38/h1-2,4,6,10-11,17-18,27,32-33H,3,5,7-8,24H2,(H,25,34)(H,26,28)(H,29,30)(H,35,36)(H,37,38)(H,39,40)/b6-2+ |
| InChI Key | FRUUTAANUZUTPG-QHHAFSJGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H27N3O15S |
| Molecular Weight | 617.50 g/mol |
| Exact Mass | 617.11628834 g/mol |
| Topological Polar Surface Area (TPSA) | 346.00 Ų |
| XlogP | -4.40 |
| SCHEMBL16426388 |
| DTXSID001341863 |
| 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 | 99.60% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.24% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.84% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.24% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.08% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.62% | 83.82% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.61% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.72% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.63% | 90.20% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.31% | 92.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.70% | 95.56% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 88.81% | 97.53% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.73% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.06% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.03% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.56% | 97.21% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.51% | 97.23% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.49% | 99.35% |
| CHEMBL3194 | P02766 | Transthyretin | 85.69% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.88% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.58% | 96.09% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.18% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.89% | 91.19% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.72% | 89.62% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.09% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.44% | 100.00% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 81.18% | 93.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.93% | 98.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.91% | 89.00% |
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 | 117842555 |
| LOTUS | LTS0274427 |
| wikiData | Q105000451 |