Myrioxazine A
| Internal ID | 619e0d68-88b5-4d4e-953b-64c2aa105895 |
| Taxonomy | Organoheterocyclic compounds > Quinolidines |
| IUPAC Name | (5R,9S,13R)-3-oxa-1-azatricyclo[7.3.1.05,13]tridecane |
| SMILES (Canonical) | C1CC2CCCN3C2C(C1)COC3 |
| SMILES (Isomeric) | C1C[C@H]2CCCN3[C@H]2[C@@H](C1)COC3 |
| InChI | InChI=1S/C11H19NO/c1-3-9-5-2-6-12-8-13-7-10(4-1)11(9)12/h9-11H,1-8H2/t9-,10-,11+/m0/s1 |
| InChI Key | UMXDWOAONBMYJH-GARJFASQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H19NO |
| Molecular Weight | 181.27 g/mol |
| Exact Mass | 181.146664230 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (5R,9S,13R)-3-Oxa-1-azatricyclo[7.3.1.05,13]tridecane |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.8321 | 83.21% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5707 | 57.07% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9572 | 95.72% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7982 | 79.82% |
| P-glycoprotein inhibitior | - | 0.9791 | 97.91% |
| P-glycoprotein substrate | - | 0.9339 | 93.39% |
| CYP3A4 substrate | - | 0.6427 | 64.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3572 | 35.72% |
| CYP3A4 inhibition | - | 0.9468 | 94.68% |
| CYP2C9 inhibition | - | 0.8790 | 87.90% |
| CYP2C19 inhibition | - | 0.7365 | 73.65% |
| CYP2D6 inhibition | - | 0.9304 | 93.04% |
| CYP1A2 inhibition | - | 0.5384 | 53.84% |
| CYP2C8 inhibition | - | 0.9554 | 95.54% |
| CYP inhibitory promiscuity | - | 0.8710 | 87.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5843 | 58.43% |
| Eye corrosion | - | 0.7436 | 74.36% |
| Eye irritation | + | 0.9745 | 97.45% |
| Skin irritation | + | 0.5154 | 51.54% |
| Skin corrosion | - | 0.6208 | 62.08% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4935 | 49.35% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.7213 | 72.13% |
| skin sensitisation | - | 0.8539 | 85.39% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6753 | 67.53% |
| Acute Oral Toxicity (c) | III | 0.6090 | 60.90% |
| Estrogen receptor binding | - | 0.9246 | 92.46% |
| Androgen receptor binding | - | 0.6674 | 66.74% |
| Thyroid receptor binding | - | 0.7755 | 77.55% |
| Glucocorticoid receptor binding | - | 0.7876 | 78.76% |
| Aromatase binding | - | 0.7834 | 78.34% |
| PPAR gamma | - | 0.8695 | 86.95% |
| Honey bee toxicity | - | 0.8463 | 84.63% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.8863 | 88.63% |
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 |
|---|---|---|---|---|
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 90.87% | 98.46% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.19% | 92.94% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.65% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.89% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.95% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 84.54% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.52% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.33% | 99.18% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.83% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.92% | 95.50% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 80.81% | 93.90% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.42% | 98.33% |
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 | 11263869 |
| LOTUS | LTS0074958 |
| wikiData | Q105275804 |