(3S,6S,8aR,12aR)-3-chloro-6-hexyl-2,3,4,6,7,8a,9,10,11,12-decahydro-1H-benzo[j]quinolizin-8-one
| Internal ID | ee627af7-3737-4357-b497-d94e43c9e005 |
| Taxonomy | Organoheterocyclic compounds > Quinolizidines |
| IUPAC Name | (3S,6S,8aR,12aR)-3-chloro-6-hexyl-2,3,4,6,7,8a,9,10,11,12-decahydro-1H-benzo[j]quinolizin-8-one |
| SMILES (Canonical) | CCCCCCC1CC(=O)C2CCCCC23N1CC(CC3)Cl |
| SMILES (Isomeric) | CCCCCC[C@H]1CC(=O)[C@@H]2CCCC[C@]23N1C[C@H](CC3)Cl |
| InChI | InChI=1S/C19H32ClNO/c1-2-3-4-5-8-16-13-18(22)17-9-6-7-11-19(17)12-10-15(20)14-21(16)19/h15-17H,2-14H2,1H3/t15-,16-,17-,19+/m0/s1 |
| InChI Key | GMYMXBPMBUGRPG-LSTDLKDCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H32ClNO |
| Molecular Weight | 325.90 g/mol |
| Exact Mass | 325.2172423 g/mol |
| Topological Polar Surface Area (TPSA) | 20.30 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,6S,8aR,12aR)-3-chloro-6-hexyl-2,3,4,6,7,8a,9,10,11,12-decahydro-1H-benzo[j]quinolizin-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/3s6s8ar12ar-3-chloro-6-hexyl-234678a9101112-decahydro-1h-benzojquinolizin-8-one.jpg "2D Structure of (3S,6S,8aR,12aR)-3-chloro-6-hexyl-2,3,4,6,7,8a,9,10,11,12-decahydro-1H-benzo[j]quinolizin-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.7061 | 70.61% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5251 | 52.51% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.8793 | 87.93% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8035 | 80.35% |
| P-glycoprotein inhibitior | - | 0.8615 | 86.15% |
| P-glycoprotein substrate | - | 0.5312 | 53.12% |
| CYP3A4 substrate | + | 0.6192 | 61.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4746 | 47.46% |
| CYP3A4 inhibition | - | 0.7775 | 77.75% |
| CYP2C9 inhibition | - | 0.7702 | 77.02% |
| CYP2C19 inhibition | - | 0.5684 | 56.84% |
| CYP2D6 inhibition | - | 0.5348 | 53.48% |
| CYP1A2 inhibition | - | 0.7098 | 70.98% |
| CYP2C8 inhibition | - | 0.8526 | 85.26% |
| CYP inhibitory promiscuity | - | 0.5791 | 57.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6182 | 61.82% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.8469 | 84.69% |
| Skin irritation | - | 0.7193 | 71.93% |
| Skin corrosion | - | 0.7742 | 77.42% |
| Ames mutagenesis | - | 0.8237 | 82.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5796 | 57.96% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6574 | 65.74% |
| skin sensitisation | - | 0.7199 | 71.99% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6454 | 64.54% |
| Acute Oral Toxicity (c) | III | 0.6098 | 60.98% |
| Estrogen receptor binding | + | 0.6114 | 61.14% |
| Androgen receptor binding | + | 0.6353 | 63.53% |
| Thyroid receptor binding | + | 0.5664 | 56.64% |
| Glucocorticoid receptor binding | + | 0.6250 | 62.50% |
| Aromatase binding | + | 0.5563 | 55.63% |
| PPAR gamma | - | 0.6485 | 64.85% |
| Honey bee toxicity | - | 0.9415 | 94.15% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7301 | 73.01% |
| Fish aquatic toxicity | + | 0.6934 | 69.34% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.60% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.85% | 97.25% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 97.51% | 91.81% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.60% | 93.67% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.98% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.93% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.66% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.54% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.21% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.16% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.91% | 92.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.41% | 98.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.12% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.22% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.18% | 93.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.14% | 92.12% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.05% | 95.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.73% | 97.64% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 87.41% | 90.24% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.07% | 95.88% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.12% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.35% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.01% | 82.69% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.74% | 94.78% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.24% | 97.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.77% | 92.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.69% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.04% | 90.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.99% | 94.66% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.94% | 95.38% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.76% | 95.27% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.43% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.03% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.81% | 95.89% |
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 | 100951702 |
| LOTUS | LTS0077918 |
| wikiData | Q105012251 |