methyl 3-[(2R,3S,4S,8S,11R,13R,16S,17R,19S)-13,17-dimethyl-1-azahexacyclo[9.7.1.02,16.03,13.04,8.08,19]nonadecan-3-yl]propanoate
| Internal ID | e1823386-e67a-4f13-9f36-362e3b7d3776 |
| Taxonomy | Organoheterocyclic compounds > Quinolidines |
| IUPAC Name | methyl 3-[(2R,3S,4S,8S,11R,13R,16S,17R,19S)-13,17-dimethyl-1-azahexacyclo[9.7.1.02,16.03,13.04,8.08,19]nonadecan-3-yl]propanoate |
| SMILES (Canonical) | CC1CN2C3C4CCC35CCCC5C6(C2C1CCC6(C4)C)CCC(=O)OC |
| SMILES (Isomeric) | C[C@H]1CN2[C@H]3[C@@H]4CC[C@]35CCC[C@@H]5[C@@]6([C@H]2[C@H]1CC[C@@]6(C4)C)CCC(=O)OC |
| InChI | InChI=1S/C24H37NO2/c1-15-14-25-20-16-6-11-23(20)9-4-5-18(23)24(12-8-19(26)27-3)21(25)17(15)7-10-22(24,2)13-16/h15-18,20-21H,4-14H2,1-3H3/t15-,16+,17-,18-,20-,21+,22+,23-,24+/m0/s1 |
| InChI Key | SBZSORFWYJGMHS-ARZKZZAASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H37NO2 |
| Molecular Weight | 371.60 g/mol |
| Exact Mass | 371.282429423 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of methyl 3-[(2R,3S,4S,8S,11R,13R,16S,17R,19S)-13,17-dimethyl-1-azahexacyclo[9.7.1.02,16.03,13.04,8.08,19]nonadecan-3-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/baf1f1a0-85da-11ee-a7c9-bdc8c3a098f2.jpg "2D Structure of methyl 3-[(2R,3S,4S,8S,11R,13R,16S,17R,19S)-13,17-dimethyl-1-azahexacyclo[9.7.1.02,16.03,13.04,8.08,19]nonadecan-3-yl]propanoate")
| 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 | 98.47% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.76% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.53% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.12% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.67% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.46% | 95.50% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 89.57% | 94.78% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.19% | 96.77% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.68% | 94.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 87.46% | 92.12% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.84% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.58% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.37% | 93.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.33% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.48% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.07% | 91.19% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 85.02% | 94.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.69% | 90.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.63% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.46% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.22% | 94.45% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.97% | 95.36% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.25% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.14% | 92.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.57% | 97.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.03% | 91.03% |
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 | 162902616 |
| LOTUS | LTS0194300 |
| wikiData | Q105249805 |