N-[(15Z)-2,5-dibenzyl-15-ethylidene-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[(3-hydroxy-2-methoxypropanoyl)amino]-3-methylbutanamide
| Internal ID | c5a02315-3d21-447c-b34c-5e23d15630ec |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[(15Z)-2,5-dibenzyl-15-ethylidene-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[(3-hydroxy-2-methoxypropanoyl)amino]-3-methylbutanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H63N7O12/c1-9-30-39(56)48-31-20-21-35(55)53(44(31)61)33(23-29-18-14-11-15-19-29)45(62)52(7)32(22-28-16-12-10-13-17-28)40(57)50-37(26(4)5)46(63)65-27(6)38(43(60)47-30)51-42(59)36(25(2)3)49-41(58)34(24-54)64-8/h9-19,25-27,31-38,54-55H,20-24H2,1-8H3,(H,47,60)(H,48,56)(H,49,58)(H,50,57)(H,51,59)/b30-9- |
| InChI Key | BIMGQOUOXLLEMX-LZWSGYTISA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C46H63N7O12 |
| Molecular Weight | 906.00 g/mol |
| Exact Mass | 905.45347047 g/mol |
| Topological Polar Surface Area (TPSA) | 262.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of N-[(15Z)-2,5-dibenzyl-15-ethylidene-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[(3-hydroxy-2-methoxypropanoyl)amino]-3-methylbutanamide](https://plantaedb.com/storage/docs/compounds/2023/11/38f69ed0-85fb-11ee-8c1d-e93e5b212f19.jpg "2D Structure of N-[(15Z)-2,5-dibenzyl-15-ethylidene-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[(3-hydroxy-2-methoxypropanoyl)amino]-3-methylbutanamide")
| 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 |
|---|---|---|---|---|
| CHEMBL4072 | P07858 | Cathepsin B | 99.60% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.68% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.30% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 95.43% | 89.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.74% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.49% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.23% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.99% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.67% | 93.03% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.91% | 96.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.36% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.33% | 94.66% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.08% | 99.17% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 87.43% | 88.42% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.36% | 97.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.21% | 97.64% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.81% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.65% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.93% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.41% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.31% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.78% | 92.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.60% | 99.23% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.85% | 92.12% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.15% | 92.62% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.76% | 98.57% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.62% | 88.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.54% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.11% | 86.33% |
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compound!
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| PubChem | 21670597 |
| LOTUS | LTS0083709 |
| wikiData | Q104203234 |