6,8-Dioxabicyclo[3.2.1]octane, 7-ethyl-5-methyl-, (1R-exo)-
| Internal ID | 3cf732c9-baf0-4a00-8ff6-898a9c6d28c8 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane |
| SMILES (Canonical) | CCC1C2CCCC(O2)(O1)C |
| SMILES (Isomeric) | CCC1C2CCCC(O2)(O1)C |
| InChI | InChI=1S/C9H16O2/c1-3-7-8-5-4-6-9(2,10-7)11-8/h7-8H,3-6H2,1-2H3 |
| InChI Key | YONXEBYXWVCXIV-UHFFFAOYSA-N |
| Popularity | 176 references in papers |
| Molecular Formula | C9H16O2 |
| Molecular Weight | 156.22 g/mol |
| Exact Mass | 156.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| NSC-154758 |
| 6-ethyl-1-methyl-7,8-dioxabicyclo[3.2.1]octane |
| exo-7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane |
| SCHEMBL833027 |
| DTXSID40860246 |
| YONXEBYXWVCXIV-UHFFFAOYSA-N |
| NSC154758 |
| 6, 7-ethyl-5-methyl-, (1R-exo)- |
| 7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane # |
![2D Structure of 6,8-Dioxabicyclo[3.2.1]octane, 7-ethyl-5-methyl-, (1R-exo)-](https://plantaedb.com/storage/docs/compounds/2023/11/68-dioxabicyclo321octane-7-ethyl-5-methyl-1r-exo-.jpg "2D Structure of 6,8-Dioxabicyclo[3.2.1]octane, 7-ethyl-5-methyl-, (1R-exo)-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9777 | 97.77% |
| Caco-2 | + | 0.8607 | 86.07% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.3975 | 39.75% |
| OATP2B1 inhibitior | - | 0.8444 | 84.44% |
| OATP1B1 inhibitior | + | 0.9437 | 94.37% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9630 | 96.30% |
| P-glycoprotein inhibitior | - | 0.9683 | 96.83% |
| P-glycoprotein substrate | - | 0.9029 | 90.29% |
| CYP3A4 substrate | - | 0.5664 | 56.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7772 | 77.72% |
| CYP3A4 inhibition | - | 0.9247 | 92.47% |
| CYP2C9 inhibition | - | 0.8682 | 86.82% |
| CYP2C19 inhibition | - | 0.7788 | 77.88% |
| CYP2D6 inhibition | - | 0.9127 | 91.27% |
| CYP1A2 inhibition | - | 0.6722 | 67.22% |
| CYP2C8 inhibition | - | 0.8538 | 85.38% |
| CYP inhibitory promiscuity | - | 0.9063 | 90.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6475 | 64.75% |
| Eye corrosion | - | 0.8648 | 86.48% |
| Eye irritation | + | 0.8606 | 86.06% |
| Skin irritation | - | 0.6594 | 65.94% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.7937 | 79.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7036 | 70.36% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5628 | 56.28% |
| skin sensitisation | - | 0.6470 | 64.70% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7071 | 70.71% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5928 | 59.28% |
| Acute Oral Toxicity (c) | III | 0.8167 | 81.67% |
| Estrogen receptor binding | - | 0.8470 | 84.70% |
| Androgen receptor binding | - | 0.6412 | 64.12% |
| Thyroid receptor binding | - | 0.7777 | 77.77% |
| Glucocorticoid receptor binding | - | 0.8397 | 83.97% |
| Aromatase binding | - | 0.8850 | 88.50% |
| PPAR gamma | - | 0.8629 | 86.29% |
| Honey bee toxicity | - | 0.9006 | 90.06% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7771 | 77.71% |
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 | 97.97% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.25% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.14% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.35% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.13% | 95.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.21% | 95.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.94% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.63% | 96.38% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.47% | 97.28% |
| CHEMBL240 | Q12809 | HERG | 81.09% | 89.76% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.82% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.70% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.31% | 92.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.22% | 97.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 98954 |
| LOTUS | LTS0063214 |
| wikiData | Q105351415 |