1-[(4aS,5R,7S,8aR)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
| Internal ID | 8a942c54-0c1b-44fa-995a-344d1cdf36e8 |
| Taxonomy | Organoheterocyclic compounds > Quinolidines |
| IUPAC Name | 1-[(4aS,5R,7S,8aR)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone |
| SMILES (Canonical) | CC1CC2CC3C(CCC(N3)CC4CC(CC5C4CCCN5C(=O)C)C)C6CC2C(C1)N(C6)C |
| SMILES (Isomeric) | C[C@@H]1C[C@H]2C[C@H]3[C@H](CC[C@H](N3)C[C@H]4C[C@@H](C[C@@H]5[C@H]4CCCN5C(=O)C)C)[C@@H]6C[C@H]2[C@H](C1)N(C6)C |
| InChI | InChI=1S/C30H51N3O/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/h18-19,21-31H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25-,26+,27-,28+,29+,30-/m1/s1 |
| InChI Key | VDFRKVDBZHAYRF-DCUMCJQPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H51N3O |
| Molecular Weight | 469.70 g/mol |
| Exact Mass | 469.40321326 g/mol |
| Topological Polar Surface Area (TPSA) | 35.60 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of 1-[(4aS,5R,7S,8aR)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-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/2023/11/7f4b51e0-84e0-11ee-a2fb-9b753e7c96b2.jpg "2D Structure of 1-[(4aS,5R,7S,8aR)-5-[[(1S,2R,5S,7S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-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 | 99.33% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.31% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.63% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.12% | 94.45% |
| CHEMBL3691 | Q13822 | Autotaxin | 87.20% | 96.39% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.01% | 98.33% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.04% | 95.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.96% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.17% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.24% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.01% | 91.19% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.78% | 82.38% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.73% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.70% | 94.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.39% | 93.04% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.29% | 99.18% |
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 | 163088524 |
| LOTUS | LTS0165816 |
| wikiData | Q105284133 |