(2S)-2-amino-5-[[(1R)-1-carboxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylsulfanyl]ethyl]amino]-5-oxopentanoic acid
| Internal ID | 8404efa9-8b7e-46ef-a9cd-7dde8134d464 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-amino-5-[[(1R)-1-carboxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylsulfanyl]ethyl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CCSCC(C(=O)O)NC(=O)CCC(C(=O)O)N)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C=CCSC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O |
| InChI | InChI=1S/C18H24N2O7S/c1-27-15-9-11(4-6-14(15)21)3-2-8-28-10-13(18(25)26)20-16(22)7-5-12(19)17(23)24/h2-4,6,9,12-13,21H,5,7-8,10,19H2,1H3,(H,20,22)(H,23,24)(H,25,26)/t12-,13-/m0/s1 |
| InChI Key | KOPZPEQZIZDBKX-STQMWFEESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H24N2O7S |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.13042228 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of (2S)-2-amino-5-[[(1R)-1-carboxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylsulfanyl]ethyl]amino]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/00ba31c0-84c6-11ee-9777-37cb8907d08a.jpg "2D Structure of (2S)-2-amino-5-[[(1R)-1-carboxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylsulfanyl]ethyl]amino]-5-oxopentanoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.57% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.70% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.62% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.85% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.25% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.20% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.18% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.01% | 86.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.06% | 92.29% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.69% | 89.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.13% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.00% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.38% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.02% | 89.50% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 82.31% | 95.48% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.98% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.22% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.55% | 91.19% |
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.
| Ananas comosus |
| PubChem | 91462936 |
| LOTUS | LTS0119037 |
| wikiData | Q105143934 |