(1R,4S,10S,16S,19S)-4,19-bis[(2S)-butan-2-yl]-16-(2-methylbut-3-en-2-yloxymethyl)-21-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.06,10]tricos-20(23)-ene-2,5,11,14,17-pentone
| Internal ID | 8d1451be-5bbe-42e3-bb3e-29e4ab19242d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (1R,4S,10S,16S,19S)-4,19-bis[(2S)-butan-2-yl]-16-(2-methylbut-3-en-2-yloxymethyl)-21-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.06,10]tricos-20(23)-ene-2,5,11,14,17-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48N6O6S/c1-8-17(4)23-28-33-20(16-43-28)26(39)35-24(18(5)9-2)29(41)36-13-11-12-21(36)27(40)31-14-22(37)32-19(25(38)34-23)15-42-30(6,7)10-3/h10,17-21,23-24H,3,8-9,11-16H2,1-2,4-7H3,(H,31,40)(H,32,37)(H,34,38)(H,35,39)/t17-,18-,19-,20-,21-,23-,24-/m0/s1 |
| InChI Key | KFDMDQKSGAFMNV-DJKVCXMVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48N6O6S |
| Molecular Weight | 620.80 g/mol |
| Exact Mass | 620.33560445 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (1R,4S,10S,16S,19S)-4,19-bis[(2S)-butan-2-yl]-16-(2-methylbut-3-en-2-yloxymethyl)-21-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.06,10]tricos-20(23)-ene-2,5,11,14,17-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/f23b87f0-8639-11ee-afe0-833e9af304c8.jpg "2D Structure of (1R,4S,10S,16S,19S)-4,19-bis[(2S)-butan-2-yl]-16-(2-methylbut-3-en-2-yloxymethyl)-21-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.06,10]tricos-20(23)-ene-2,5,11,14,17-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.55% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.48% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.71% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.39% | 92.97% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 94.87% | 99.18% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.85% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.85% | 85.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.59% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.43% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.31% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.89% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.77% | 94.66% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 88.81% | 94.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.54% | 96.31% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.01% | 98.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.80% | 93.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.69% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.64% | 97.64% |
| CHEMBL1801 | P00747 | Plasminogen | 87.63% | 92.44% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.69% | 96.90% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.35% | 90.24% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.28% | 91.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.41% | 86.33% |
| CHEMBL228 | P31645 | Serotonin transporter | 85.31% | 95.51% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.12% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.02% | 92.88% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 84.90% | 97.50% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.65% | 93.40% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 84.36% | 83.14% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.13% | 98.99% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.19% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.66% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.91% | 95.93% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.80% | 95.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.52% | 93.04% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.49% | 93.65% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.24% | 96.39% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.20% | 95.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.91% | 98.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.83% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.48% | 99.23% |
| CHEMBL4071 | P08311 | Cathepsin G | 80.44% | 94.64% |
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.
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| There are no matching plants. |
| PubChem | 163104705 |
| LOTUS | LTS0166795 |
| wikiData | Q105140325 |