methyl (1R,2R,5S,6S,10R,16S,17S)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.11,5.02,10.05,8.016,19]icos-13(19)-ene-17-carboxylate
| Internal ID | 52bb6268-e08f-4796-9c4c-2b07ff37bead |
| Taxonomy | Organoheterocyclic compounds > Azepanes |
| IUPAC Name | methyl (1R,2R,5S,6S,10R,16S,17S)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.11,5.02,10.05,8.016,19]icos-13(19)-ene-17-carboxylate |
| SMILES (Canonical) | CC1CN2C13CCC4(C(C2)CCC5=C6C4(C3=O)CC(C6CC5)C(=O)OC)C |
| SMILES (Isomeric) | C[C@H]1CN2[C@@]13CC[C@@]4([C@H](C2)CCC5=C6[C@@]4(C3=O)C[C@@H]([C@@H]6CC5)C(=O)OC)C |
| InChI | InChI=1S/C23H31NO3/c1-13-11-24-12-15-6-4-14-5-7-16-17(19(25)27-3)10-22(18(14)16)20(26)23(13,24)9-8-21(15,22)2/h13,15-17H,4-12H2,1-3H3/t13-,15-,16-,17-,21+,22+,23-/m0/s1 |
| InChI Key | NZPGPJDWYLNOED-GENOZQAMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H31NO3 |
| Molecular Weight | 369.50 g/mol |
| Exact Mass | 369.23039385 g/mol |
| Topological Polar Surface Area (TPSA) | 46.60 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of methyl (1R,2R,5S,6S,10R,16S,17S)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.11,5.02,10.05,8.016,19]icos-13(19)-ene-17-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b1cf6350-8582-11ee-8353-49a1b19ea5f3.jpg "2D Structure of methyl (1R,2R,5S,6S,10R,16S,17S)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.11,5.02,10.05,8.016,19]icos-13(19)-ene-17-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.58% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.91% | 85.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.72% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.39% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.99% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.06% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.20% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.76% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.62% | 99.23% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 82.96% | 98.57% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.37% | 94.33% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.27% | 94.78% |
| CHEMBL240 | Q12809 | HERG | 81.69% | 89.76% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.57% | 93.03% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.53% | 94.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.46% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.39% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.07% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.60% | 95.89% |
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.
To see more specific details click the taxa you are interested in.
| Daphniphyllum calycinum |
| PubChem | 163003197 |
| LOTUS | LTS0066770 |
| wikiData | Q105188362 |