Myrionine
| Internal ID | 82b24d18-a336-4d44-aba3-11bac8ca45dc |
| Taxonomy | Organoheterocyclic compounds > Quinolidines |
| IUPAC Name | 1-[[(4aS,8S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-yl]methyl]piperidin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26N2O/c18-14-8-1-2-10-17(14)11-13-6-3-5-12-7-4-9-16-15(12)13/h12-13,15-16H,1-11H2/t12-,13-,15+/m0/s1 |
| InChI Key | ARSLSYYPGHBQKL-KCQAQPDRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26N2O |
| Molecular Weight | 250.38 g/mol |
| Exact Mass | 250.204513457 g/mol |
| Topological Polar Surface Area (TPSA) | 32.30 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 1-[[(4aS,8S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-yl]methyl]piperidin-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | + | 0.5747 | 57.47% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6225 | 62.25% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9371 | 93.71% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5724 | 57.24% |
| P-glycoprotein inhibitior | - | 0.9383 | 93.83% |
| P-glycoprotein substrate | - | 0.6566 | 65.66% |
| CYP3A4 substrate | - | 0.5431 | 54.31% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | + | 0.3818 | 38.18% |
| CYP3A4 inhibition | - | 0.9097 | 90.97% |
| CYP2C9 inhibition | - | 0.9420 | 94.20% |
| CYP2C19 inhibition | - | 0.8789 | 87.89% |
| CYP2D6 inhibition | - | 0.5738 | 57.38% |
| CYP1A2 inhibition | - | 0.8154 | 81.54% |
| CYP2C8 inhibition | - | 0.9567 | 95.67% |
| CYP inhibitory promiscuity | - | 0.8314 | 83.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6721 | 67.21% |
| Eye corrosion | - | 0.9646 | 96.46% |
| Eye irritation | - | 0.7693 | 76.93% |
| Skin irritation | - | 0.7335 | 73.35% |
| Skin corrosion | - | 0.8871 | 88.71% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4771 | 47.71% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9138 | 91.38% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6298 | 62.98% |
| Acute Oral Toxicity (c) | III | 0.6804 | 68.04% |
| Estrogen receptor binding | - | 0.6326 | 63.26% |
| Androgen receptor binding | - | 0.6225 | 62.25% |
| Thyroid receptor binding | - | 0.7085 | 70.85% |
| Glucocorticoid receptor binding | - | 0.5374 | 53.74% |
| Aromatase binding | - | 0.6491 | 64.91% |
| PPAR gamma | - | 0.6394 | 63.94% |
| Honey bee toxicity | - | 0.8818 | 88.18% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.9260 | 92.60% |
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 | 94.09% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.54% | 97.09% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 90.59% | 91.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.28% | 98.95% |
| CHEMBL228 | P31645 | Serotonin transporter | 89.56% | 95.51% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.29% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.40% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.81% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.51% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.30% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.82% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.13% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.79% | 88.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.78% | 90.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.22% | 97.28% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.59% | 80.71% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.32% | 95.34% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.35% | 90.24% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.20% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 17756326 |
| LOTUS | LTS0249557 |
| wikiData | Q104917545 |