methyl 3-[(2R,7R,10S,11S,12S,15R,16S,18S)-11-hydroxy-11,16-dimethyl-1-azapentacyclo[10.5.1.02,10.03,7.015,18]octadec-3-en-12-yl]propanoate
| Internal ID | 96fb0870-7f89-43e2-9bff-201d1ab0843d |
| Taxonomy | Organoheterocyclic compounds > Quinolidines |
| IUPAC Name | methyl 3-[(2R,7R,10S,11S,12S,15R,16S,18S)-11-hydroxy-11,16-dimethyl-1-azapentacyclo[10.5.1.02,10.03,7.015,18]octadec-3-en-12-yl]propanoate |
| SMILES (Canonical) | CC1CN2C3C(CCC4C3=CCC4)C(C5(C2C1CC5)CCC(=O)OC)(C)O |
| SMILES (Isomeric) | C[C@@H]1CN2[C@@H]3[C@H](CC[C@@H]4C3=CCC4)[C@]([C@]5([C@@H]2[C@@H]1CC5)CCC(=O)OC)(C)O |
| InChI | InChI=1S/C23H35NO3/c1-14-13-24-20-17-6-4-5-15(17)7-8-18(20)22(2,26)23(12-10-19(25)27-3)11-9-16(14)21(23)24/h6,14-16,18,20-21,26H,4-5,7-13H2,1-3H3/t14-,15-,16-,18+,20+,21+,22+,23+/m1/s1 |
| InChI Key | INHPFJZKEVOOKI-WHYKTYOFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H35NO3 |
| Molecular Weight | 373.50 g/mol |
| Exact Mass | 373.26169398 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of methyl 3-[(2R,7R,10S,11S,12S,15R,16S,18S)-11-hydroxy-11,16-dimethyl-1-azapentacyclo[10.5.1.02,10.03,7.015,18]octadec-3-en-12-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b4417890-856d-11ee-a4bd-13c57b31995d.jpg "2D Structure of methyl 3-[(2R,7R,10S,11S,12S,15R,16S,18S)-11-hydroxy-11,16-dimethyl-1-azapentacyclo[10.5.1.02,10.03,7.015,18]octadec-3-en-12-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 | 99.12% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.92% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.14% | 82.69% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 92.16% | 94.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.89% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.65% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.56% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.45% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.26% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.84% | 90.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.79% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.54% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.61% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.51% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.86% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.74% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.39% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.22% | 93.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.03% | 96.43% |
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 |
| Daphniphyllum subverticillatum |
| PubChem | 25135570 |
| LOTUS | LTS0130004 |
| wikiData | Q104401007 |