Myrioneurinol
| Internal ID | aae940b8-1182-4678-940c-c247b9ef725a |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | [(1R,9R,11S,12R,17S)-7-oxa-5-azatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H27NO2/c18-9-12-8-13-10-19-11-17-7-3-6-16(15(13)17)5-2-1-4-14(12)16/h12-15,18H,1-11H2/t12-,13+,14-,15+,16-/m1/s1 |
| InChI Key | RXMOFQMQVNFTLE-DGADGQDISA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C16H27NO2 |
| Molecular Weight | 265.39 g/mol |
| Exact Mass | 265.204179104 g/mol |
| Topological Polar Surface Area (TPSA) | 32.70 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| [(1R,9R,11S,12R,17S)-7-oxa-5-azatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl]methanol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9560 | 95.60% |
| Caco-2 | + | 0.6046 | 60.46% |
| Blood Brain Barrier | + | 0.9816 | 98.16% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5889 | 58.89% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9152 | 91.52% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6670 | 66.70% |
| P-glycoprotein inhibitior | - | 0.9602 | 96.02% |
| P-glycoprotein substrate | - | 0.7598 | 75.98% |
| CYP3A4 substrate | + | 0.5397 | 53.97% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.6876 | 68.76% |
| CYP3A4 inhibition | - | 0.9142 | 91.42% |
| CYP2C9 inhibition | - | 0.8760 | 87.60% |
| CYP2C19 inhibition | - | 0.8810 | 88.10% |
| CYP2D6 inhibition | - | 0.8973 | 89.73% |
| CYP1A2 inhibition | - | 0.8554 | 85.54% |
| CYP2C8 inhibition | - | 0.7923 | 79.23% |
| CYP inhibitory promiscuity | - | 0.9647 | 96.47% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6233 | 62.33% |
| Eye corrosion | - | 0.9536 | 95.36% |
| Eye irritation | + | 0.6650 | 66.50% |
| Skin irritation | - | 0.6105 | 61.05% |
| Skin corrosion | - | 0.7640 | 76.40% |
| Ames mutagenesis | - | 0.5824 | 58.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5307 | 53.07% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.8254 | 82.54% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5224 | 52.24% |
| Acute Oral Toxicity (c) | III | 0.5798 | 57.98% |
| Estrogen receptor binding | - | 0.7971 | 79.71% |
| Androgen receptor binding | + | 0.6437 | 64.37% |
| Thyroid receptor binding | - | 0.5891 | 58.91% |
| Glucocorticoid receptor binding | - | 0.5369 | 53.69% |
| Aromatase binding | - | 0.7413 | 74.13% |
| PPAR gamma | - | 0.7983 | 79.83% |
| Honey bee toxicity | - | 0.8322 | 83.22% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.9272 | 92.72% |
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 | 97.19% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.77% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.02% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.68% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.81% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.97% | 95.93% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 91.27% | 98.46% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.11% | 95.83% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.87% | 93.04% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.51% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.14% | 94.45% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.03% | 90.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.22% | 92.94% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.22% | 99.29% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 83.14% | 92.38% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.58% | 95.88% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.40% | 98.99% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 81.77% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.68% | 98.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.16% | 97.93% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.93% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.78% | 97.28% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.54% | 92.62% |
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 | 24770588 |
| LOTUS | LTS0267187 |
| wikiData | Q105247154 |