N-[3-hydroxy-5-[[1-[[3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]dec-3-enamide
| Internal ID | e199ce5a-73bf-40ed-b63d-3eb7839b9188 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[3-hydroxy-5-[[1-[[3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]dec-3-enamide |
| SMILES (Canonical) | CCCCCCC=CCC(=O)NC(CC1=CC=CC=C1)C(CC(=O)NC(C(C)C)C(=O)NC2COC(=O)C(N(C(=O)C(NC(=O)C=C2)C(C)C)C)CC3=CC=C(C=C3)O)O |
| SMILES (Isomeric) | CCCCCCC=CCC(=O)NC(CC1=CC=CC=C1)C(CC(=O)NC(C(C)C)C(=O)NC2COC(=O)C(N(C(=O)C(NC(=O)C=C2)C(C)C)C)CC3=CC=C(C=C3)O)O |
| InChI | InChI=1S/C46H65N5O9/c1-7-8-9-10-11-12-16-19-39(54)48-36(26-32-17-14-13-15-18-32)38(53)28-41(56)50-42(30(2)3)44(57)47-34-22-25-40(55)49-43(31(4)5)45(58)51(6)37(46(59)60-29-34)27-33-20-23-35(52)24-21-33/h12-18,20-25,30-31,34,36-38,42-43,52-53H,7-11,19,26-29H2,1-6H3,(H,47,57)(H,48,54)(H,49,55)(H,50,56) |
| InChI Key | VGTTZFFUYDDVHW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H65N5O9 |
| Molecular Weight | 832.00 g/mol |
| Exact Mass | 831.47822867 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of N-[3-hydroxy-5-[[1-[[3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]dec-3-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/f27e6600-863a-11ee-951e-750489adbbd7.jpg "2D Structure of N-[3-hydroxy-5-[[1-[[3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]dec-3-enamide")
| 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 | 99.99% | 98.95% |
| CHEMBL3891 | P07384 | Calpain 1 | 98.88% | 93.04% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.57% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.36% | 90.08% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.17% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.11% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 96.00% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.60% | 94.66% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.01% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.84% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.78% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.89% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 90.03% | 89.67% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 88.76% | 95.52% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.76% | 97.29% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.57% | 97.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.50% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.22% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.77% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.43% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.19% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.75% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.15% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.21% | 99.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.61% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.28% | 95.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.77% | 91.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.46% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.71% | 96.37% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.68% | 98.75% |
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 | 163067715 |
| LOTUS | LTS0173891 |
| wikiData | Q104199374 |