3-Benzyl-9-[(4-but-2-enoxyphenyl)methyl]-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
| Internal ID | cdefec28-9a86-4e66-8ca5-b0dc4a7b0ae3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 3-benzyl-9-[(4-but-2-enoxyphenyl)methyl]-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone |
| SMILES (Canonical) | CC=CCOC1=CC=C(C=C1)CC2C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C |
| SMILES (Isomeric) | CC=CCOC1=CC=C(C=C1)CC2C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C |
| InChI | InChI=1S/C36H50N4O5/c1-8-9-19-45-28-17-15-27(16-18-28)23-30-36(44)40(7)31(20-24(2)3)33(41)37-29(22-26-13-11-10-12-14-26)35(43)39(6)32(21-25(4)5)34(42)38-30/h8-18,24-25,29-32H,19-23H2,1-7H3,(H,37,41)(H,38,42) |
| InChI Key | VFNUCDWHDIOKAB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H50N4O5 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.37812071 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of 3-Benzyl-9-[(4-but-2-enoxyphenyl)methyl]-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/350ea620-84a7-11ee-bc1a-258c8a487430.jpg "2D Structure of 3-Benzyl-9-[(4-but-2-enoxyphenyl)methyl]-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-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 | 99.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.87% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.96% | 94.62% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.52% | 97.64% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.10% | 92.67% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.20% | 96.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.12% | 99.17% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.29% | 92.12% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.28% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.56% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.44% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.65% | 90.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.58% | 98.57% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.44% | 89.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.02% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.59% | 90.08% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.23% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.78% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.65% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.05% | 96.47% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.26% | 90.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.49% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.38% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.23% | 93.31% |
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.
| There are no matching plants. |
| PubChem | 162944675 |
| LOTUS | LTS0073878 |
| wikiData | Q104199322 |