(3R,6S,9S,13R)-9-benzyl-3-[(2R)-butan-2-yl]-6-methyl-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
| Internal ID | bea93fd1-501a-470b-99eb-5fd9017e3ffd |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,6S,9S,13R)-9-benzyl-3-[(2R)-butan-2-yl]-6-methyl-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H45N3O5/c1-6-8-9-11-14-20(4)24-18-25(33)31-23(17-22-15-12-10-13-16-22)28(35)30-21(5)27(34)32-26(19(3)7-2)29(36)37-24/h10,12-13,15-16,19-21,23-24,26H,6-9,11,14,17-18H2,1-5H3,(H,30,35)(H,31,33)(H,32,34)/t19-,20+,21+,23+,24-,26-/m1/s1 |
| InChI Key | LJKNHIBJQYSBGK-RDJNMBGDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H45N3O5 |
| Molecular Weight | 515.70 g/mol |
| Exact Mass | 515.33592154 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (3R,6S,9S,13R)-9-benzyl-3-[(2R)-butan-2-yl]-6-methyl-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/a6fb4f70-86b1-11ee-8517-75ddfa1407db.jpg "2D Structure of (3R,6S,9S,13R)-9-benzyl-3-[(2R)-butan-2-yl]-6-methyl-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone")
| 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 | 99.66% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.17% | 97.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.52% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.21% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.75% | 90.08% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.51% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.88% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.13% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.00% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.60% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.52% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.68% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.47% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.47% | 96.47% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 84.61% | 98.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.46% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.70% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.54% | 93.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.47% | 97.79% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 82.38% | 90.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.68% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.27% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.19% | 95.50% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.94% | 98.57% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.45% | 82.38% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.22% | 85.94% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.12% | 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 | 162893271 |
| LOTUS | LTS0068430 |
| wikiData | Q105152635 |