1-[(4aS,5R,7S,8aR)-5-[[(1S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5,8-tetraen-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
| Internal ID | 2af9fb5d-50fe-4d0e-93ee-831520ab0529 |
| Taxonomy | Organoheterocyclic compounds > Quinolidines |
| IUPAC Name | 1-[(4aS,5R,7S,8aR)-5-[[(1S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5,8-tetraen-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone |
| SMILES (Canonical) | CC1CC(C2CCCN(C2C1)C(=O)C)CC3=NC4=C(C=C3)C5CC6C(CC(CC6=C4)C)N(C5)C |
| SMILES (Isomeric) | C[C@H]1C[C@@H]([C@@H]2CCCN([C@@H]2C1)C(=O)C)CC3=NC4=C(C=C3)[C@@H]5C[C@H]6[C@H](C[C@@H](CC6=C4)C)N(C5)C |
| InChI | InChI=1S/C30H43N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h7-8,16,18-19,21,23,26-27,29-30H,5-6,9-15,17H2,1-4H3/t18-,19+,21-,23-,26+,27-,29+,30-/m1/s1 |
| InChI Key | PPNVNOLKVFGENI-AHNFEQIISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H43N3O |
| Molecular Weight | 461.70 g/mol |
| Exact Mass | 461.340613004 g/mol |
| Topological Polar Surface Area (TPSA) | 36.40 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of 1-[(4aS,5R,7S,8aR)-5-[[(1S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5,8-tetraen-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/a06f3d90-853f-11ee-b8ae-df5e5abd0d10.jpg "2D Structure of 1-[(4aS,5R,7S,8aR)-5-[[(1S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5,8-tetraen-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.67% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.68% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.61% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.24% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.82% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.64% | 98.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.92% | 96.39% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.68% | 86.33% |
| CHEMBL238 | Q01959 | Dopamine transporter | 84.70% | 95.88% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.63% | 85.14% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 83.62% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.03% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.18% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.05% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.68% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.38% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.18% | 82.69% |
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.
| Huperzia lucidula |
| PubChem | 101324819 |
| LOTUS | LTS0199108 |
| wikiData | Q105212976 |