N-[3-butan-2-yl-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]tridec-5-enamide
| Internal ID | cbe45690-a6a9-4cd9-9739-35549da5ada6 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[3-butan-2-yl-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]tridec-5-enamide |
| SMILES (Canonical) | CCCCCCCC=CCCCC(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)CO)C(C)C)C(C)CC)C |
| SMILES (Isomeric) | CCCCCCCC=CCCCC(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)CO)C(C)C)C(C)CC)C |
| InChI | InChI=1S/C34H59N5O9/c1-7-9-10-11-12-13-14-15-16-17-18-26(42)37-29-23(6)48-34(47)28(22(5)8-2)39-32(45)27(21(3)4)38-31(44)25(20-41)35-30(43)24(19-40)36-33(29)46/h14-15,21-25,27-29,40-41H,7-13,16-20H2,1-6H3,(H,35,43)(H,36,46)(H,37,42)(H,38,44)(H,39,45) |
| InChI Key | MLBDFWCKOQMKMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H59N5O9 |
| Molecular Weight | 681.90 g/mol |
| Exact Mass | 681.43127848 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of N-[3-butan-2-yl-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]tridec-5-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/442b6530-85e6-11ee-924b-97da16c85a37.jpg "2D Structure of N-[3-butan-2-yl-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]tridec-5-enamide")
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.31% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.99% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.87% | 89.63% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.53% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.98% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.65% | 90.08% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.04% | 92.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.75% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.48% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.33% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.17% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.00% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.71% | 96.90% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.68% | 92.88% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.84% | 98.57% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.10% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.35% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.47% | 94.73% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.38% | 94.66% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.22% | 97.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.32% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.16% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.01% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.97% | 98.59% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.17% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.07% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.88% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.87% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.81% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.11% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.83% | 93.67% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.82% | 98.75% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.41% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814624 |
| LOTUS | LTS0126473 |
| wikiData | Q104171785 |