(7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine
| Internal ID | 5403975f-e486-4e0a-9b25-32df645fb966 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers |
| IUPAC Name | (7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-12-6-8-14(9-7-12)15(3)10-4-5-13(2)11-16-15/h5-6,14H,4,7-11H2,1-3H3/t14-,15+/m0/s1 |
| InChI Key | MJLUPFUUUNVTOJ-LSDHHAIUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine](https://plantaedb.com/storage/docs/compounds/2023/11/7r-37-dimethyl-7-1r-4-methylcyclohex-3-en-1-yl-56-dihydro-2h-oxepine.jpg "2D Structure of (7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.9599 | 95.99% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4275 | 42.75% |
| OATP2B1 inhibitior | - | 0.8498 | 84.98% |
| OATP1B1 inhibitior | + | 0.9621 | 96.21% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7911 | 79.11% |
| P-glycoprotein inhibitior | - | 0.9462 | 94.62% |
| P-glycoprotein substrate | - | 0.8783 | 87.83% |
| CYP3A4 substrate | + | 0.5259 | 52.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7308 | 73.08% |
| CYP3A4 inhibition | - | 0.8817 | 88.17% |
| CYP2C9 inhibition | - | 0.7836 | 78.36% |
| CYP2C19 inhibition | - | 0.7721 | 77.21% |
| CYP2D6 inhibition | - | 0.9378 | 93.78% |
| CYP1A2 inhibition | - | 0.6443 | 64.43% |
| CYP2C8 inhibition | - | 0.6676 | 66.76% |
| CYP inhibitory promiscuity | - | 0.6730 | 67.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7928 | 79.28% |
| Carcinogenicity (trinary) | Non-required | 0.4816 | 48.16% |
| Eye corrosion | - | 0.8805 | 88.05% |
| Eye irritation | + | 0.7049 | 70.49% |
| Skin irritation | - | 0.5362 | 53.62% |
| Skin corrosion | - | 0.9808 | 98.08% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3744 | 37.44% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5916 | 59.16% |
| skin sensitisation | + | 0.5305 | 53.05% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6335 | 63.35% |
| Acute Oral Toxicity (c) | III | 0.7287 | 72.87% |
| Estrogen receptor binding | - | 0.7561 | 75.61% |
| Androgen receptor binding | - | 0.7161 | 71.61% |
| Thyroid receptor binding | - | 0.5560 | 55.60% |
| Glucocorticoid receptor binding | - | 0.7379 | 73.79% |
| Aromatase binding | - | 0.8116 | 81.16% |
| PPAR gamma | - | 0.7335 | 73.35% |
| Honey bee toxicity | - | 0.8853 | 88.53% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9165 | 91.65% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.22% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.73% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.27% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.38% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.64% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.14% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.06% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162996033 |
| LOTUS | LTS0171477 |
| wikiData | Q105165500 |