cyclo[N(Me)Ala-bAla-D-OGlu(4R-Me)-Pip-Ile-N(Me)Val]
| Internal ID | 3ce2a9e1-3e25-4d37-bb3a-820a1434c9a1 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2R)-3-[(3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.4.0]tricosan-3-yl]-2-methylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H51N5O9/c1-9-18(4)24-29(41)35(8)25(17(2)3)30(42)34(7)20(6)26(38)32-14-13-23(37)45-22(16-19(5)31(43)44)28(40)36-15-11-10-12-21(36)27(39)33-24/h17-22,24-25H,9-16H2,1-8H3,(H,32,38)(H,33,39)(H,43,44)/t18-,19+,20-,21-,22+,24-,25-/m0/s1 |
| InChI Key | XTWWITLYEHFJBO-PZKPWAJGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H51N5O9 |
| Molecular Weight | 637.80 g/mol |
| Exact Mass | 637.36867822 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of cyclo[N(Me)Ala-bAla-D-OGlu(4R-Me)-Pip-Ile-N(Me)Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclonmeala-bala-d-oglu4r-me-pip-ile-nmeval.jpg "2D Structure of cyclo[N(Me)Ala-bAla-D-OGlu(4R-Me)-Pip-Ile-N(Me)Val]")
| 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 | 99.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.55% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.25% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.68% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.79% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.49% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.46% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.31% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.34% | 94.66% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 88.44% | 92.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.92% | 97.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.81% | 93.56% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 86.14% | 94.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.02% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.90% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.48% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.22% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.06% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.96% | 99.23% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.17% | 93.67% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.46% | 90.24% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.42% | 98.59% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.41% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.10% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.96% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.60% | 93.04% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.83% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.73% | 98.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.22% | 82.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.21% | 89.50% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 80.12% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163193906 |
| LOTUS | LTS0028035 |
| wikiData | Q105341977 |