1-Ethyl-3,5,7-trimethyl-2,8-dioxabicyclo[3.2.1]octane
| Internal ID | ff185c22-efbe-4961-9484-b2d92925008e |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 1-ethyl-3,5,7-trimethyl-2,8-dioxabicyclo[3.2.1]octane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H20O2/c1-5-11-8(2)6-10(4,13-11)7-9(3)12-11/h8-9H,5-7H2,1-4H3 |
| InChI Key | LOGJGKGBKZOEKZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H20O2 |
| Molecular Weight | 184.27 g/mol |
| Exact Mass | 184.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1-Ethyl-3,5,7-trimethyl-2,8-dioxabicyclo[3.2.1]octane](https://plantaedb.com/storage/docs/compounds/2023/11/1-ethyl-357-trimethyl-28-dioxabicyclo321octane.jpg "2D Structure of 1-Ethyl-3,5,7-trimethyl-2,8-dioxabicyclo[3.2.1]octane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | + | 0.8088 | 80.88% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Lysosomes | 0.3825 | 38.25% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.9378 | 93.78% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9585 | 95.85% |
| P-glycoprotein inhibitior | - | 0.9561 | 95.61% |
| P-glycoprotein substrate | - | 0.8695 | 86.95% |
| CYP3A4 substrate | - | 0.5583 | 55.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7739 | 77.39% |
| CYP3A4 inhibition | - | 0.8945 | 89.45% |
| CYP2C9 inhibition | - | 0.8161 | 81.61% |
| CYP2C19 inhibition | - | 0.7221 | 72.21% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.7121 | 71.21% |
| CYP2C8 inhibition | - | 0.9205 | 92.05% |
| CYP inhibitory promiscuity | - | 0.8812 | 88.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6134 | 61.34% |
| Eye corrosion | - | 0.9445 | 94.45% |
| Eye irritation | + | 0.8290 | 82.90% |
| Skin irritation | - | 0.6592 | 65.92% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7624 | 76.24% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5055 | 50.55% |
| skin sensitisation | - | 0.6117 | 61.17% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5480 | 54.80% |
| Acute Oral Toxicity (c) | III | 0.6445 | 64.45% |
| Estrogen receptor binding | - | 0.8068 | 80.68% |
| Androgen receptor binding | - | 0.6301 | 63.01% |
| Thyroid receptor binding | - | 0.7054 | 70.54% |
| Glucocorticoid receptor binding | - | 0.8530 | 85.30% |
| Aromatase binding | - | 0.6573 | 65.73% |
| PPAR gamma | - | 0.7582 | 75.82% |
| Honey bee toxicity | - | 0.8680 | 86.80% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9001 | 90.01% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.16% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.73% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.78% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.59% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.55% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.81% | 95.50% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.68% | 88.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.54% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85099697 |
| LOTUS | LTS0140195 |
| wikiData | Q105154700 |