3-[11-Butan-2-yl-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide
| Internal ID | 89c4ccc2-8c17-473d-9ad3-4185c679b3d2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[11-butan-2-yl-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42N8O6S2/c1-5-16(4)24-30(44)38-10-6-7-21(38)28(43)35-18(11-15(2)3)26(41)34-17(8-9-22(31)39)29-36-19(14-46-29)25(40)32-12-23-33-20(13-45-23)27(42)37-24/h13-18,21,24H,5-12H2,1-4H3,(H2,31,39)(H,32,40)(H,34,41)(H,35,43)(H,37,42) |
| InChI Key | MQRGSRJNNVRQHQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42N8O6S2 |
| Molecular Weight | 674.80 g/mol |
| Exact Mass | 674.26687344 g/mol |
| Topological Polar Surface Area (TPSA) | 262.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of 3-[11-Butan-2-yl-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-leu-unk-dl-xiile-dl-pro.jpg "2D Structure of 3-[11-Butan-2-yl-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.37% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 97.54% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.50% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.71% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.14% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.13% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.22% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.92% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.63% | 94.75% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 91.46% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.42% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.65% | 99.23% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 89.90% | 80.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 89.90% | 98.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.87% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.61% | 91.11% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.36% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.19% | 97.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.86% | 97.53% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.70% | 95.93% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.81% | 97.64% |
| CHEMBL4071 | P08311 | Cathepsin G | 85.70% | 94.64% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.65% | 95.56% |
| CHEMBL3691 | Q13822 | Autotaxin | 85.63% | 96.39% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.95% | 98.05% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.95% | 83.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.06% | 96.90% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.01% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.76% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.01% | 92.97% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.70% | 93.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.57% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75048832 |
| LOTUS | LTS0081687 |
| wikiData | Q104171979 |