N-[1-[[2,5-dibenzyl-21-hydroxy-15-(2-hydroxyethyl)-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]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide
| Internal ID | a769c573-7b32-4191-beaa-4afe07d62cd9 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[1-[[2,5-dibenzyl-21-hydroxy-15-(2-hydroxyethyl)-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]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H76N8O15/c1-7-32(4)46(61-51(73)43(68)30-36-18-20-37(67)21-19-36)52(74)57-39(25-27-66)49(71)62-47-33(5)79-56(78)45(31(2)3)60-50(72)41(28-34-14-10-8-11-15-34)63(6)55(77)42(29-35-16-12-9-13-17-35)64-44(69)23-22-40(54(64)76)59-48(70)38(24-26-65)58-53(47)75/h8-21,31-33,38-47,65-69H,7,22-30H2,1-6H3,(H,57,74)(H,58,75)(H,59,70)(H,60,72)(H,61,73)(H,62,71) |
| InChI Key | DRMWSLAWGFOSBA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H76N8O15 |
| Molecular Weight | 1101.20 g/mol |
| Exact Mass | 1100.54301375 g/mol |
| Topological Polar Surface Area (TPSA) | 343.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of N-[1-[[2,5-dibenzyl-21-hydroxy-15-(2-hydroxyethyl)-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]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/d17d4f40-87d9-11ee-b768-630b802ee327.jpg "2D Structure of N-[1-[[2,5-dibenzyl-21-hydroxy-15-(2-hydroxyethyl)-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]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide")
| 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 | 99.94% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 99.30% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.01% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.52% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.31% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.13% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.99% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.96% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.82% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.76% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.30% | 93.56% |
| CHEMBL268 | P43235 | Cathepsin K | 91.63% | 96.85% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.91% | 98.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.42% | 89.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.06% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.89% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.45% | 93.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.54% | 90.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.08% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.64% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.93% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.49% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.43% | 90.17% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.05% | 89.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.93% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.29% | 95.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.67% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.85% | 86.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.65% | 94.66% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.21% | 85.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.87% | 98.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.84% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.69% | 88.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.48% | 95.93% |
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 | 162998449 |
| LOTUS | LTS0129915 |
| wikiData | Q105104309 |