N-[5-benzyl-2-butan-2-yl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-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-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
| Internal ID | 58fea81d-9c4d-4669-bef5-3c73ccce3dfe |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[5-benzyl-2-butan-2-yl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-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-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide |
| SMILES (Canonical) | CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N1C2=O)O)CC3=CC=C(C=C3)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)O)C)C(C)C)CC5=CC=CC=C5)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N1C2=O)O)CC3=CC=C(C=C3)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)O)C)C(C)C)CC5=CC=CC=C5)C |
| InChI | InChI=1S/C53H70N8O14/c1-7-29(4)45-52(73)60(6)39(26-31-11-9-8-10-12-31)48(69)58-43(28(2)3)53(74)75-30(5)44(59-46(67)36(21-23-41(54)65)55-49(70)40(64)27-33-15-19-35(63)20-16-33)50(71)57-38(25-32-13-17-34(62)18-14-32)47(68)56-37-22-24-42(66)61(45)51(37)72/h8-20,28-30,36-40,42-45,62-64,66H,7,21-27H2,1-6H3,(H2,54,65)(H,55,70)(H,56,68)(H,57,71)(H,58,69)(H,59,67) |
| InChI Key | JRUSMDKOMMRBPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H70N8O14 |
| Molecular Weight | 1043.20 g/mol |
| Exact Mass | 1042.50114894 g/mol |
| Topological Polar Surface Area (TPSA) | 336.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of N-[5-benzyl-2-butan-2-yl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-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-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/1a165680-8771-11ee-bdd2-0b14a08ac495.jpg "2D Structure of N-[5-benzyl-2-butan-2-yl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-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-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide")
| 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 | 99.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.77% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.03% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.00% | 97.64% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.70% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.31% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.00% | 93.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.97% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.96% | 99.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.86% | 96.61% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.60% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.43% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.09% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.89% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.73% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.86% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.21% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.78% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.51% | 98.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.05% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.97% | 94.45% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.86% | 98.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.68% | 89.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.11% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.73% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.43% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.95% | 91.19% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.61% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.10% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.97% | 86.33% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.95% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.51% | 95.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.25% | 95.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.04% | 95.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76513825 |
| LOTUS | LTS0209795 |
| wikiData | Q104169816 |