2,5-di-S-Glutathionyl caftaric acid
| Internal ID | 371a29e6-5f83-4b92-bba6-4e7da4fd18ea |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[(E)-3-[2,5-bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-hydroxybutanedioic acid |
| SMILES (Canonical) | C1=C(C(=C(C(=C1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C=CC(=O)OC(C(C(=O)O)O)C(=O)O |
| SMILES (Isomeric) | C1=C(C(=C(C(=C1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)/C=C/C(=O)OC(C(C(=O)O)O)C(=O)O |
| InChI | InChI=1S/C33H42N6O21S2/c34-13(30(52)53)2-4-18(40)38-15(28(50)36-8-20(42)43)10-61-17-7-12(1-6-22(46)60-26(33(58)59)25(49)32(56)57)27(24(48)23(17)47)62-11-16(29(51)37-9-21(44)45)39-19(41)5-3-14(35)31(54)55/h1,6-7,13-16,25-26,47-49H,2-5,8-11,34-35H2,(H,36,50)(H,37,51)(H,38,40)(H,39,41)(H,42,43)(H,44,45)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/b6-1+ |
| InChI Key | GZSQKAREDMZRNC-LZCJLJQNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H42N6O21S2 |
| Molecular Weight | 922.80 g/mol |
| Exact Mass | 922.18444472 g/mol |
| Topological Polar Surface Area (TPSA) | 530.00 Ų |
| XlogP | -8.90 |
| DTXSID601341861 |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.54% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.13% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.94% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.65% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.86% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.82% | 96.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.48% | 92.29% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.91% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.51% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.67% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.85% | 97.21% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.00% | 97.23% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.55% | 99.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.09% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.52% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.98% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.76% | 93.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.17% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.28% | 96.09% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 84.67% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.53% | 86.33% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 83.06% | 93.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.33% | 95.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 81.91% | 96.28% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.08% | 89.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.83% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.76% | 100.00% |
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 | 157009738 |
| LOTUS | LTS0195684 |
| wikiData | Q105024587 |