N-[2-benzyl-15-ethylidene-21-hydroxy-5-[(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-(hexanoylamino)pentanediamide
| Internal ID | dda02012-f1b3-4fd9-9f1f-c9dc8f7fd6a3 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[2-benzyl-15-ethylidene-21-hydroxy-5-[(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-(hexanoylamino)pentanediamide |
| SMILES (Canonical) | CCCCCC(=O)NC(CCC(=O)N)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(=CC)NC1=O)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C |
| SMILES (Isomeric) | CCCCCC(=O)NC(CCC(=O)N)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(=CC)NC1=O)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C |
| InChI | InChI=1S/C48H66N8O12/c1-7-9-11-16-38(59)50-33(21-23-37(49)58)43(62)54-41-28(5)68-48(67)40(27(3)4)53-44(63)35(25-30-17-19-31(57)20-18-30)55(6)47(66)36(26-29-14-12-10-13-15-29)56-39(60)24-22-34(46(56)65)52-42(61)32(8-2)51-45(41)64/h8,10,12-15,17-20,27-28,33-36,39-41,57,60H,7,9,11,16,21-26H2,1-6H3,(H2,49,58)(H,50,59)(H,51,64)(H,52,61)(H,53,63)(H,54,62) |
| InChI Key | DZIGKKCSWPSVIO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H66N8O12 |
| Molecular Weight | 947.10 g/mol |
| Exact Mass | 946.48001957 g/mol |
| Topological Polar Surface Area (TPSA) | 296.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of N-[2-benzyl-15-ethylidene-21-hydroxy-5-[(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-(hexanoylamino)pentanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/2b60a780-84df-11ee-9967-8597baa6667c.jpg "2D Structure of N-[2-benzyl-15-ethylidene-21-hydroxy-5-[(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-(hexanoylamino)pentanediamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL248 | P08246 | Leukocyte elastase |
23 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.10% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.73% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 96.70% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.81% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.74% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.47% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.53% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.25% | 93.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.10% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.83% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.32% | 82.69% |
| CHEMBL3891 | P07384 | Calpain 1 | 91.25% | 93.04% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.86% | 92.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.80% | 97.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.44% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.32% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.53% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.24% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.70% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.80% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.20% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.17% | 86.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.77% | 89.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.27% | 100.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.44% | 98.57% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.82% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.61% | 95.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.56% | 96.61% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.92% | 97.33% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.88% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.79% | 89.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.50% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.00% | 82.38% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.77% | 95.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.21% | 99.35% |
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 | 74073811 |
| LOTUS | LTS0192419 |
| wikiData | Q103818817 |