14-Benzyl-17-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,5-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone
| Internal ID | a2046012-94d8-4fd5-8042-5f2a9ef04edd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 14-benzyl-17-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,5-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H52N6O6S/c1-9-36(7,8)48-22(6)29-33(46)37-24(18-23-14-11-10-12-15-23)35(47)42-17-13-16-26(42)31(44)39-27(20(2)3)32(45)40-28(21(4)5)34-38-25(19-49-34)30(43)41-29/h9-12,14-15,20-22,24-29H,1,13,16-19H2,2-8H3,(H,37,46)(H,39,44)(H,40,45)(H,41,43) |
| InChI Key | QDTYTQUIHBLXAH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H52N6O6S |
| Molecular Weight | 696.90 g/mol |
| Exact Mass | 696.36690457 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of 14-Benzyl-17-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,5-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-phe-dl-pro-dl-val-unk-dl-xithrunk.jpg "2D Structure of 14-Benzyl-17-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,5-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone")
| 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 | 99.66% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.97% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.93% | 92.97% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.53% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.02% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 95.36% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.17% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.62% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.62% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.03% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.08% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.98% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.49% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.28% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.31% | 86.33% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.72% | 99.18% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.22% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.24% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.12% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.05% | 97.14% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.29% | 95.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.34% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.87% | 93.31% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.40% | 91.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74421591 |
| LOTUS | LTS0062987 |
| wikiData | Q105218976 |