(3S,9S,12R)-9-methyl-3-[6-[(2R)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
| Internal ID | c9274e90-ce04-4cd6-9b6d-d6d3af69f900 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3S,9S,12R)-9-methyl-3-[6-[(2R)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone |
| SMILES (Canonical) | CC1C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N1)CCCCCC(=O)C3CO3 |
| SMILES (Isomeric) | C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N1)CCCCCC(=O)[C@H]3CO3 |
| InChI | InChI=1S/C20H30N4O6/c1-12-18(27)21-10-17(26)23-13(6-3-2-4-8-15(25)16-11-30-16)20(29)24-9-5-7-14(24)19(28)22-12/h12-14,16H,2-11H2,1H3,(H,21,27)(H,22,28)(H,23,26)/t12-,13-,14+,16+/m0/s1 |
| InChI Key | QFOXNKUWRWEOQL-TTZDDIAXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30N4O6 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.21653469 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of (3S,9S,12R)-9-methyl-3-[6-[(2R)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/bdaf1400-864b-11ee-8003-39ee71facda9.jpg "2D Structure of (3S,9S,12R)-9-methyl-3-[6-[(2R)-oxiran-2-yl]-6-oxohexyl]-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.04% | 98.95% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 97.88% | 95.92% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.67% | 92.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.51% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.97% | 90.08% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.31% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.28% | 85.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.31% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.04% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.80% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.50% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 87.39% | 96.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.79% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.52% | 99.23% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.58% | 92.12% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.23% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.74% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.69% | 92.94% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.31% | 91.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.04% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.71% | 97.64% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.47% | 94.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.78% | 95.93% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.71% | 95.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.52% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.93% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.56% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.50% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.26% | 99.18% |
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 | 163195291 |
| LOTUS | LTS0087653 |
| wikiData | Q105219693 |