N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-3,6-bis(3-amino-3-oxopropyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyldecanamide
| Internal ID | e0feee04-2900-4960-b58e-ca5b6ca4d83e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-3,6-bis(3-amino-3-oxopropyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyldecanamide |
| SMILES (Canonical) | CC(C)CCCCCCCC(=O)NC(C(C)O)C(=O)NCC(=O)NC(C)C(=O)NC1COC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CCC(=O)N)CCC(=O)N |
| SMILES (Isomeric) | C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CCC(=O)N)CCC(=O)N)NC(=O)CCCCCCCC(C)C)O |
| InChI | InChI=1S/C39H63N11O12/c1-21(2)10-8-6-5-7-9-11-31(54)50-33(23(4)51)38(60)43-18-32(55)45-22(3)34(56)49-28-19-62-39(61)26(13-15-30(41)53)47-35(57)25(12-14-29(40)52)46-36(58)27(48-37(28)59)16-24-17-42-20-44-24/h17,20-23,25-28,33,51H,5-16,18-19H2,1-4H3,(H2,40,52)(H2,41,53)(H,42,44)(H,43,60)(H,45,55)(H,46,58)(H,47,57)(H,48,59)(H,49,56)(H,50,54)/t22-,23+,25-,26-,27-,28-,33-/m0/s1 |
| InChI Key | UYANQJWOWNJUER-KGBHGKHYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H63N11O12 |
| Molecular Weight | 878.00 g/mol |
| Exact Mass | 877.46576649 g/mol |
| Topological Polar Surface Area (TPSA) | 365.00 Ų |
| XlogP | -1.50 |
| There are no found synonyms. |
![2D Structure of N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-3,6-bis(3-amino-3-oxopropyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyldecanamide](https://plantaedb.com/storage/docs/compounds/2023/11/ff1be060-85e9-11ee-aa9e-5fe6e71ca849.jpg "2D Structure of N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-3,6-bis(3-amino-3-oxopropyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyldecanamide")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.98% | 83.82% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.93% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.04% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.04% | 94.45% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 98.59% | 88.42% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.90% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.69% | 94.66% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.48% | 85.14% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.97% | 97.23% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 95.49% | 91.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.10% | 91.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.07% | 98.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.96% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.29% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.20% | 94.75% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.06% | 99.35% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.82% | 85.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.77% | 99.23% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.49% | 95.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.49% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.26% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.10% | 93.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.31% | 97.09% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 90.96% | 94.55% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.82% | 90.20% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 90.80% | 95.92% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.57% | 96.90% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 90.08% | 96.11% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.49% | 95.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.78% | 89.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.55% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.80% | 97.25% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 87.62% | 95.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.51% | 92.88% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.34% | 89.34% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 87.05% | 96.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.73% | 88.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.09% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.75% | 93.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.47% | 89.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.27% | 96.47% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.20% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.01% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.45% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.91% | 90.17% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 82.64% | 95.20% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.50% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.95% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.67% | 92.32% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.28% | 96.25% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.10% | 92.97% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.06% | 95.89% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 80.83% | 88.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.70% | 94.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.68% | 89.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.20% | 95.38% |
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 | 10748225 |
| LOTUS | LTS0128374 |
| wikiData | Q105281251 |