(3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-6-methyl-9-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
| Internal ID | ba51ae0a-3eef-4d82-be5c-008ba539df07 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-6-methyl-9-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone |
| SMILES (Canonical) | CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)C)CC(C)C |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CC(C)C |
| InChI | InChI=1S/C20H34N4O4/c1-6-12(4)16-20(28)24-9-7-8-15(24)19(27)22-14(10-11(2)3)18(26)21-13(5)17(25)23-16/h11-16H,6-10H2,1-5H3,(H,21,26)(H,22,27)(H,23,25)/t12-,13-,14-,15-,16-/m0/s1 |
| InChI Key | HUTLMPQIWUKPAS-QXKUPLGCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H34N4O4 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.25800558 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 1.90 |
| (3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-6-methyl-9-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone |
![2D Structure of (3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-6-methyl-9-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/cycloala-ile-pro-leu.jpg "2D Structure of (3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-6-methyl-9-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone")
| 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 | 99.41% | 98.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.92% | 96.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.90% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.56% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.49% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.84% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.78% | 97.05% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 92.25% | 92.12% |
| CHEMBL228 | P31645 | Serotonin transporter | 91.77% | 95.51% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.89% | 94.66% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.66% | 99.18% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.37% | 82.38% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 89.76% | 94.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.82% | 90.71% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 86.25% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.08% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.82% | 92.97% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.78% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.47% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.45% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.41% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.07% | 85.14% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 83.95% | 92.00% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 83.71% | 97.50% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.47% | 96.61% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.93% | 90.24% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.74% | 90.93% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 82.47% | 96.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.24% | 86.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.05% | 98.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.61% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.34% | 93.40% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.04% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.04% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101842636 |
| LOTUS | LTS0067252 |
| wikiData | Q77570189 |