12-Benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
| Internal ID | e56a5037-ec62-4829-a99d-5ff9ec810a1a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 12-benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)N(C(=CC2=CC=CC=C2)C(=O)NCC(=O)N1C)C)CC(C)C |
| SMILES (Isomeric) | CC1C(=O)NC(C(=O)N(C(=CC2=CC=CC=C2)C(=O)NCC(=O)N1C)C)CC(C)C |
| InChI | InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28) |
| InChI Key | SIIRBDOFKDACOK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30N4O4 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.22670545 g/mol |
| Topological Polar Surface Area (TPSA) | 98.80 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
| 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 | 99.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.97% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.56% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.66% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.02% | 91.11% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.37% | 92.12% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.45% | 96.31% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.85% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.39% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.63% | 93.99% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.97% | 89.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.08% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.86% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.96% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.93% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.23% | 96.47% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.07% | 92.97% |
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.
To see more specific details click the taxa you are interested in.
| Micromeles japonica |
| PubChem | 5398 |
| LOTUS | LTS0111271 |
| wikiData | Q105253775 |