(6-Butyl-3-isothiocyanato-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-8-yl) acetate
| Internal ID | 182795d0-0c78-49c8-9ba4-530c1c6718d9 |
| Taxonomy | Organoheterocyclic compounds > Quinolizidines |
| IUPAC Name | (6-butyl-3-isothiocyanato-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-8-yl) acetate |
| SMILES (Canonical) | CCCCC1CC(C2CCCCC23N1CC(CC3)N=C=S)OC(=O)C |
| SMILES (Isomeric) | CCCCC1CC(C2CCCCC23N1CC(CC3)N=C=S)OC(=O)C |
| InChI | InChI=1S/C20H32N2O2S/c1-3-4-7-17-12-19(24-15(2)23)18-8-5-6-10-20(18)11-9-16(21-14-25)13-22(17)20/h16-19H,3-13H2,1-2H3 |
| InChI Key | IXONKJHYKDTHBP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32N2O2S |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.21844944 g/mol |
| Topological Polar Surface Area (TPSA) | 74.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of (6-Butyl-3-isothiocyanato-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-8-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6-butyl-3-isothiocyanato-12346788a9101112-dodecahydrobenzojquinolizin-8-yl-acetate.jpg "2D Structure of (6-Butyl-3-isothiocyanato-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-8-yl) acetate")
| 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 | 98.49% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.29% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.93% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.80% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.01% | 94.08% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.78% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.11% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.66% | 94.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 92.87% | 91.81% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.94% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.91% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.44% | 96.61% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.35% | 93.67% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.97% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.43% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.66% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.93% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.98% | 91.19% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.44% | 95.88% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.44% | 95.58% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.23% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.97% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.90% | 98.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.83% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.68% | 96.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.97% | 97.93% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.58% | 96.25% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.54% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.54% | 98.10% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.46% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.00% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.62% | 97.28% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 81.09% | 97.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.07% | 94.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.02% | 97.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.82% | 94.33% |
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.
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| There are no matching plants. |
| PubChem | 73821844 |
| LOTUS | LTS0079507 |
| wikiData | Q105122327 |