Desmethylisaridin C2
| Internal ID | 9cb9c746-c062-436f-b93c-b7282708760b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,10S,13S,16S,19S,20S)-16-benzyl-11,20-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone |
| SMILES (Canonical) | CC1CCN2C1C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NCCC(=O)OC(C2=O)CC(C)C)C(C)C)C)C(C)C)CC3=CC=CC=C3 |
| SMILES (Isomeric) | C[C@H]1CCN2[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)NCCC(=O)O[C@H](C2=O)CC(C)C)C(C)C)C)C(C)C)CC3=CC=CC=C3 |
| InChI | InChI=1S/C35H53N5O7/c1-20(2)18-26-34(45)40-17-15-23(7)30(40)33(44)37-25(19-24-12-10-9-11-13-24)31(42)38-28(21(3)4)35(46)39(8)29(22(5)6)32(43)36-16-14-27(41)47-26/h9-13,20-23,25-26,28-30H,14-19H2,1-8H3,(H,36,43)(H,37,44)(H,38,42)/t23-,25-,26-,28-,29-,30-/m0/s1 |
| InChI Key | YCGVVPXVWFYGHR-QUODLWGASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H53N5O7 |
| Molecular Weight | 655.80 g/mol |
| Exact Mass | 655.39449905 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 4.30 |
| CHEMBL2407690 |
| 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 | 99.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.37% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.31% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.90% | 97.64% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.47% | 96.61% |
| CHEMBL228 | P31645 | Serotonin transporter | 91.56% | 95.51% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.63% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.99% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.89% | 97.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.91% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.85% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.53% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.48% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.08% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.82% | 86.33% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 86.05% | 92.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.65% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.41% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.49% | 93.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.42% | 98.59% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.38% | 98.57% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.95% | 96.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.85% | 96.47% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 82.65% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.96% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.41% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.25% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.18% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71745527 |
| LOTUS | LTS0124612 |
| wikiData | Q77567522 |