9-Benzyl-3-butan-2-yl-13-hexan-2-yl-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
| Internal ID | 0b7a9ced-3e79-4157-8550-bec0f48fc38c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 9-benzyl-3-butan-2-yl-13-hexan-2-yl-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H41N3O5/c1-6-8-12-18(4)22-16-23(31)29-21(15-20-13-10-9-11-14-20)26(33)28-19(5)25(32)30-24(17(3)7-2)27(34)35-22/h9-11,13-14,17-19,21-22,24H,6-8,12,15-16H2,1-5H3,(H,28,33)(H,29,31)(H,30,32) |
| InChI Key | VEELKRGSLCNVAR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H41N3O5 |
| Molecular Weight | 487.60 g/mol |
| Exact Mass | 487.30462142 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 |
900 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.68% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.42% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.18% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.09% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.89% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.74% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.34% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.93% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.86% | 96.47% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 85.68% | 98.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.43% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.96% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.77% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.68% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.24% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.19% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.60% | 90.17% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.31% | 98.57% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.19% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.09% | 93.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.12% | 95.48% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.07% | 82.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.04% | 93.99% |
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 | 73239629 |
| LOTUS | LTS0060279 |
| wikiData | Q104199278 |