(2S,5aS,7S,9aS)-7-bromo-2-ethyl-3,6,6,9a-tetramethyl-2,5,5a,7,8,9-hexahydro-1-benzoxepine
| Internal ID | f5fc3405-7e70-4ac4-bdf9-a12328237f1c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers |
| IUPAC Name | (2S,5aS,7S,9aS)-7-bromo-2-ethyl-3,6,6,9a-tetramethyl-2,5,5a,7,8,9-hexahydro-1-benzoxepine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H27BrO/c1-6-12-11(2)7-8-13-15(3,4)14(17)9-10-16(13,5)18-12/h7,12-14H,6,8-10H2,1-5H3/t12-,13-,14-,16-/m0/s1 |
| InChI Key | SCHZHMKOLGGFTD-YXWQFLTLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H27BrO |
| Molecular Weight | 315.29 g/mol |
| Exact Mass | 314.12453 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.09 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8265 | 82.65% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.5922 | 59.22% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9303 | 93.03% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8511 | 85.11% |
| P-glycoprotein inhibitior | - | 0.8830 | 88.30% |
| P-glycoprotein substrate | - | 0.8963 | 89.63% |
| CYP3A4 substrate | + | 0.5388 | 53.88% |
| CYP2C9 substrate | - | 0.7880 | 78.80% |
| CYP2D6 substrate | - | 0.7231 | 72.31% |
| CYP3A4 inhibition | - | 0.7477 | 74.77% |
| CYP2C9 inhibition | - | 0.5883 | 58.83% |
| CYP2C19 inhibition | - | 0.6820 | 68.20% |
| CYP2D6 inhibition | - | 0.9017 | 90.17% |
| CYP1A2 inhibition | - | 0.6177 | 61.77% |
| CYP2C8 inhibition | - | 0.7567 | 75.67% |
| CYP inhibitory promiscuity | + | 0.5410 | 54.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7445 | 74.45% |
| Carcinogenicity (trinary) | Non-required | 0.5901 | 59.01% |
| Eye corrosion | - | 0.9622 | 96.22% |
| Eye irritation | - | 0.8859 | 88.59% |
| Skin irritation | - | 0.6540 | 65.40% |
| Skin corrosion | - | 0.9539 | 95.39% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3820 | 38.20% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5774 | 57.74% |
| skin sensitisation | + | 0.6119 | 61.19% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6110 | 61.10% |
| Acute Oral Toxicity (c) | III | 0.6008 | 60.08% |
| Estrogen receptor binding | - | 0.5372 | 53.72% |
| Androgen receptor binding | - | 0.6333 | 63.33% |
| Thyroid receptor binding | + | 0.6034 | 60.34% |
| Glucocorticoid receptor binding | - | 0.6149 | 61.49% |
| Aromatase binding | - | 0.7525 | 75.25% |
| PPAR gamma | - | 0.5841 | 58.41% |
| Honey bee toxicity | - | 0.8863 | 88.63% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.55% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.85% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.06% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.02% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.40% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.83% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.27% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.20% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.21% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.45% | 93.56% |
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 | 163190609 |
| LOTUS | LTS0148414 |
| wikiData | Q105250154 |