3,16-Di(butan-2-yl)-7,12,17-trimethyl-13-pent-4-ynyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
| Internal ID | 42968ba9-b734-48fd-9968-5c9a9865a847 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3,16-di(butan-2-yl)-7,12,17-trimethyl-13-pent-4-ynyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H62N4O8/c1-13-16-17-20-28-26(10)33(43)39-29(22(4)5)35(45)40(11)30(23(6)7)37(47)50-32(25(9)15-3)36(46)42-21-18-19-27(42)34(44)41(12)31(24(8)14-2)38(48)49-28/h1,22-32H,14-21H2,2-12H3,(H,39,43) |
| InChI Key | IAJYQKUPYJPDLQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H62N4O8 |
| Molecular Weight | 702.90 g/mol |
| Exact Mass | 702.45676495 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of 3,16-Di(butan-2-yl)-7,12,17-trimethyl-13-pent-4-ynyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/603e9350-83fb-11ee-8803-99464a32c575.jpg "2D Structure of 3,16-Di(butan-2-yl)-7,12,17-trimethyl-13-pent-4-ynyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone")
| 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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 98.93% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.83% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.55% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 98.22% | 96.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.54% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.66% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.97% | 94.66% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.03% | 94.75% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 93.63% | 99.18% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 93.55% | 91.76% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.98% | 82.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.84% | 97.05% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.51% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.39% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.67% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.65% | 90.71% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 90.07% | 92.12% |
| CHEMBL228 | P31645 | Serotonin transporter | 89.65% | 95.51% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.97% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.68% | 98.59% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 87.38% | 97.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.03% | 95.92% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.74% | 96.38% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.11% | 98.57% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.09% | 95.89% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 85.49% | 94.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.38% | 97.79% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.02% | 95.62% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.96% | 95.36% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.76% | 93.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.06% | 98.33% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 83.08% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.85% | 93.40% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.37% | 95.58% |
| CHEMBL3691 | Q13822 | Autotaxin | 82.15% | 96.39% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.94% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.94% | 95.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.76% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.68% | 93.56% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 81.51% | 97.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.05% | 88.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.02% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.49% | 96.47% |
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 | 75995939 |
| LOTUS | LTS0217773 |
| wikiData | Q104168567 |