methyl (2S,3S)-3-hydroxy-2-[[(3R)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate
| Internal ID | 865513cc-ded2-4426-a233-926daff31976 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | methyl (2S,3S)-3-hydroxy-2-[[(3R)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate |
| SMILES (Canonical) | CCC(C(=O)NC(CO)C(=O)NC(CC(=O)NC(C(C)O)C(=O)OC)C1=CC=CC=C1)NC(=O)C2=CC=CN2 |
| SMILES (Isomeric) | CC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CC(=O)N[C@@H]([C@H](C)O)C(=O)OC)C1=CC=CC=C1)NC(=O)C2=CC=CN2 |
| InChI | InChI=1S/C26H35N5O8/c1-4-17(28-24(36)18-11-8-12-27-18)23(35)30-20(14-32)25(37)29-19(16-9-6-5-7-10-16)13-21(34)31-22(15(2)33)26(38)39-3/h5-12,15,17,19-20,22,27,32-33H,4,13-14H2,1-3H3,(H,28,36)(H,29,37)(H,30,35)(H,31,34)/t15-,17-,19+,20-,22-/m0/s1 |
| InChI Key | GEDZVPMDXNXPMP-YBMLVBOTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H35N5O8 |
| Molecular Weight | 545.60 g/mol |
| Exact Mass | 545.24856309 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of methyl (2S,3S)-3-hydroxy-2-[[(3R)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/361b8540-855d-11ee-bec4-4f38ed405af5.jpg "2D Structure of methyl (2S,3S)-3-hydroxy-2-[[(3R)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.32% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.56% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.11% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.44% | 94.45% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 92.30% | 89.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.85% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.07% | 83.82% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.62% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.63% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.13% | 96.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.18% | 89.33% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 85.05% | 92.80% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.44% | 94.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.14% | 98.75% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.59% | 97.06% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.00% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.68% | 97.50% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.33% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.17% | 93.56% |
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.
| Aster tataricus |
| PubChem | 163185319 |
| LOTUS | LTS0080213 |
| wikiData | Q105007099 |