(3S)-3-[(3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-[2-[[(2S)-2-methylbutanoyl]amino]-3-phenylpropanoyl]oxypropanoic acid
| Internal ID | 562ecf9d-16c5-47f5-ae80-f5703865347c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (3S)-3-[(3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-[2-[[(2S)-2-methylbutanoyl]amino]-3-phenylpropanoyl]oxypropanoic acid |
| SMILES (Canonical) | CCC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)OC(CC(=O)O)C2C(CCN2C(=O)C(C(C)C)N)OC(=O)C |
| SMILES (Isomeric) | CC[C@H](C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[C@@H](CC(=O)O)C2[C@@H](CCN2C(=O)[C@H](C(C)C)N)OC(=O)C |
| InChI | InChI=1S/C28H41N3O8/c1-6-17(4)26(35)30-20(14-19-10-8-7-9-11-19)28(37)39-22(15-23(33)34)25-21(38-18(5)32)12-13-31(25)27(36)24(29)16(2)3/h7-11,16-17,20-22,24-25H,6,12-15,29H2,1-5H3,(H,30,35)(H,33,34)/t17-,20?,21+,22-,24-,25?/m0/s1 |
| InChI Key | GOZDOQQVOQTNBQ-MJMBSILGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H41N3O8 |
| Molecular Weight | 547.60 g/mol |
| Exact Mass | 547.28936527 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (3S)-3-[(3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-[2-[[(2S)-2-methylbutanoyl]amino]-3-phenylpropanoyl]oxypropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6c2d03c0-8453-11ee-8caf-7b58d896bd57.jpg "2D Structure of (3S)-3-[(3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-[2-[[(2S)-2-methylbutanoyl]amino]-3-phenylpropanoyl]oxypropanoic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.85% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.71% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.78% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.38% | 98.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.88% | 96.61% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.70% | 94.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.19% | 83.82% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.83% | 97.64% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.63% | 97.21% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.17% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 89.48% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.66% | 94.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.31% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.17% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.01% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.92% | 90.20% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.73% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.75% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.52% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.12% | 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.
| There are no matching plants. |
| PubChem | 10482602 |
| LOTUS | LTS0222594 |
| wikiData | Q105014735 |