(2S,5S,8S,11S,14S,15R)-11-[(2R)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
| Internal ID | cf837c9b-ca61-4a82-91aa-3c5736b84b8c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S,5S,8S,11S,14S,15R)-11-[(2R)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H51N5O7S/c1-10-12-25-21(6)35(46)47-29(20(5)11-2)34(45)39(8)27(17-23-13-15-24(41)16-14-23)33(44)40(9)28(19(3)4)31(43)36-22(7)32-38-26(18-48-32)30(42)37-25/h13-16,18-22,25,27-29,41H,10-12,17H2,1-9H3,(H,36,43)(H,37,42)/t20-,21+,22+,25-,27+,28+,29+/m1/s1 |
| InChI Key | WTSNBJFZSIXNHV-PRCUWLIHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H51N5O7S |
| Molecular Weight | 685.90 g/mol |
| Exact Mass | 685.35092016 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 5.40 |
| CHEMBL503947 |
![2D Structure of (2S,5S,8S,11S,14S,15R)-11-[(2R)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/cyclooaile-nmetyr-nmeval-unk-bala2s-me3r-pr.jpg "2D Structure of (2S,5S,8S,11S,14S,15R)-11-[(2R)-butan-2-yl]-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone")
| 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 | 98.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.23% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.32% | 94.45% |
| CHEMBL1949 | P62937 | Cyclophilin A | 93.55% | 98.57% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.24% | 93.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.49% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.13% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.86% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.83% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.27% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.52% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.75% | 96.90% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.30% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.89% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.80% | 85.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.43% | 99.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.64% | 93.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.41% | 94.73% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.98% | 96.09% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.59% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44559889 |
| LOTUS | LTS0074855 |
| wikiData | Q105312772 |