Methyl 5-[[5-benzyl-8-butan-2-yl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoate
| Internal ID | cd4f62b8-c57b-4677-8c2c-b8baa7b3cd23 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | methyl 5-[[5-benzyl-8-butan-2-yl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H78N8O15/c1-9-14-45(69)59-42(29-36-17-21-38(67)22-18-36)51(72)61-41(57(78)80-8)25-27-46(70)63-49-34(6)81-58(79)48(33(5)10-2)64-53(74)44(31-35-15-12-11-13-16-35)65(7)56(77)50(32(3)4)66-47(71)28-26-40(55(66)76)60-52(73)43(62-54(49)75)30-37-19-23-39(68)24-20-37/h11-13,15-24,32-34,40-44,47-50,67-68,71H,9-10,14,25-31H2,1-8H3,(H,59,69)(H,60,73)(H,61,72)(H,62,75)(H,63,70)(H,64,74) |
| InChI Key | LLRIWFOSYFXMLM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H78N8O15 |
| Molecular Weight | 1127.30 g/mol |
| Exact Mass | 1126.55866381 g/mol |
| Topological Polar Surface Area (TPSA) | 329.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of Methyl 5-[[5-benzyl-8-butan-2-yl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6177d950-87a3-11ee-bb4b-c7589768e390.jpg "2D Structure of Methyl 5-[[5-benzyl-8-butan-2-yl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoate")
| 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 | 99.96% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.44% | 96.61% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.10% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.91% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.72% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 96.32% | 93.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.90% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.45% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.93% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.58% | 91.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 93.02% | 92.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.36% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.11% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.81% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.98% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.92% | 91.19% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.73% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.10% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.73% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.18% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.10% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.59% | 98.75% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 86.63% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.52% | 93.04% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.26% | 95.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.26% | 93.03% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 85.57% | 96.31% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 85.38% | 92.22% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.04% | 90.17% |
| CHEMBL1801 | P00747 | Plasminogen | 84.50% | 92.44% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.09% | 86.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.65% | 91.81% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.41% | 96.90% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.94% | 98.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.78% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.31% | 83.82% |
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 | 56677570 |
| LOTUS | LTS0075844 |
| wikiData | Q104171072 |