cyclo[N(Me)Ala-bAla-D-OLeu-Pro-aMeVal-N(Me)Val]
| Internal ID | 8d860c11-4f05-45d7-8402-8ef5362bd188 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,10S,13S,16S,19S)-10,11,14,16-tetramethyl-3-(2-methylpropyl)-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone |
| SMILES (Canonical) | CC1C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)NC(C(=O)N(C(C(=O)N1C)C(C)C)C)(C)C(C)C)CC(C)C |
| SMILES (Isomeric) | C[C@H]1C(=O)NCCC(=O)O[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@](C(=O)N([C@H](C(=O)N1C)C(C)C)C)(C)C(C)C)CC(C)C |
| InChI | InChI=1S/C30H51N5O7/c1-17(2)16-22-27(39)35-15-11-12-21(35)26(38)32-30(8,19(5)6)29(41)34(10)24(18(3)4)28(40)33(9)20(7)25(37)31-14-13-23(36)42-22/h17-22,24H,11-16H2,1-10H3,(H,31,37)(H,32,38)/t20-,21-,22+,24-,30-/m0/s1 |
| InChI Key | RHQSZZHYPXBSJD-PPMNLPKHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H51N5O7 |
| Molecular Weight | 593.80 g/mol |
| Exact Mass | 593.37884898 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of cyclo[N(Me)Ala-bAla-D-OLeu-Pro-aMeVal-N(Me)Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclonmeala-bala-d-oleu-pro-ameval-nmeval.jpg "2D Structure of cyclo[N(Me)Ala-bAla-D-OLeu-Pro-aMeVal-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 | 99.07% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.88% | 97.25% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 97.44% | 92.97% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.12% | 94.66% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 96.61% | 94.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 95.16% | 95.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.91% | 90.08% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.48% | 96.31% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.25% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.15% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.07% | 98.59% |
| CHEMBL204 | P00734 | Thrombin | 91.53% | 96.01% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 91.38% | 95.34% |
| CHEMBL228 | P31645 | Serotonin transporter | 89.76% | 95.51% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.91% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.47% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.78% | 88.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.73% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.73% | 95.89% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.64% | 96.61% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.08% | 95.62% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 86.39% | 92.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.88% | 82.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.15% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.00% | 91.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.71% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.63% | 95.93% |
| CHEMBL3691 | Q13822 | Autotaxin | 84.27% | 96.39% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.20% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.52% | 94.45% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.67% | 94.78% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.47% | 93.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.36% | 96.47% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.82% | 89.67% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.61% | 99.18% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.41% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.09% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.62% | 97.79% |
| CHEMBL3920 | Q04759 | Protein kinase C theta | 80.22% | 97.69% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.06% | 98.33% |
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.
| Brassica napus |
| PubChem | 162882900 |
| LOTUS | LTS0117406 |
| wikiData | Q105236582 |