1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-5-ene
| Internal ID | bbc6fc36-6ca1-4d57-a6d2-fdaee689e989 |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | 1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene |
| SMILES (Canonical) | CC1(C2CCC(O1)(C=C2)C)C |
| SMILES (Isomeric) | CC1(C2CCC(O1)(C=C2)C)C |
| InChI | InChI=1S/C10H16O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h4,6,8H,5,7H2,1-3H3 |
| InChI Key | LOOYOTLEOHYYOV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O |
| Molecular Weight | 152.23 g/mol |
| Exact Mass | 152.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| Dehydrocineole |
| 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-5-ene |
| Dehydro-1,8-cineol |
| Dehydro-1,8-cineole |
| 66113-06-2 |
| 1,8-Dehydrocineole |
| 1,8-cineole dehydro |
| Dehydro-1,8-cyneole |
| Dehydro-1.8-cineole |
| 2,3-Dehydro-1,8-cineol |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-5-ene](https://plantaedb.com/storage/docs/compounds/2023/07/133-trimethyl-2-oxabicyclo222oct-5-ene.jpg "2D Structure of 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-5-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.8252 | 82.52% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4037 | 40.37% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9363 | 93.63% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9537 | 95.37% |
| P-glycoprotein inhibitior | - | 0.9790 | 97.90% |
| P-glycoprotein substrate | - | 0.9572 | 95.72% |
| CYP3A4 substrate | - | 0.5381 | 53.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7722 | 77.22% |
| CYP3A4 inhibition | - | 0.8701 | 87.01% |
| CYP2C9 inhibition | - | 0.7828 | 78.28% |
| CYP2C19 inhibition | - | 0.5377 | 53.77% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.5630 | 56.30% |
| CYP2C8 inhibition | - | 0.8884 | 88.84% |
| CYP inhibitory promiscuity | - | 0.8311 | 83.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5462 | 54.62% |
| Eye corrosion | - | 0.8735 | 87.35% |
| Eye irritation | + | 0.6994 | 69.94% |
| Skin irritation | + | 0.5962 | 59.62% |
| Skin corrosion | - | 0.9174 | 91.74% |
| Ames mutagenesis | - | 0.7140 | 71.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6673 | 66.73% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5303 | 53.03% |
| skin sensitisation | + | 0.7545 | 75.45% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5286 | 52.86% |
| Acute Oral Toxicity (c) | III | 0.7021 | 70.21% |
| Estrogen receptor binding | - | 0.8813 | 88.13% |
| Androgen receptor binding | - | 0.8928 | 89.28% |
| Thyroid receptor binding | - | 0.8170 | 81.70% |
| Glucocorticoid receptor binding | - | 0.7283 | 72.83% |
| Aromatase binding | - | 0.9068 | 90.68% |
| PPAR gamma | - | 0.8638 | 86.38% |
| Honey bee toxicity | - | 0.9399 | 93.99% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.4059 | 40.59% |
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 | 93.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.82% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.70% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.54% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.30% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.57% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.92% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.49% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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