2-[2-(2,2-Dimethyl-6-methylidenecyclohexyl)ethyl]-6-ethenyl-2,6-dimethyloxane
| Internal ID | 0b91afbd-c743-470a-a71c-9bfbe2e145e1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-ethenyl-2,6-dimethyloxane |
| SMILES (Canonical) | CC1(CCCC(=C)C1CCC2(CCCC(O2)(C)C=C)C)C |
| SMILES (Isomeric) | CC1(CCCC(=C)C1CCC2(CCCC(O2)(C)C=C)C)C |
| InChI | InChI=1S/C20H34O/c1-7-19(5)13-9-14-20(6,21-19)15-11-17-16(2)10-8-12-18(17,3)4/h7,17H,1-2,8-15H2,3-6H3 |
| InChI Key | GTTWOJCJYLTUMQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O |
| Molecular Weight | 290.50 g/mol |
| Exact Mass | 290.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.05 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[2-(2,2-Dimethyl-6-methylidenecyclohexyl)ethyl]-6-ethenyl-2,6-dimethyloxane](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-22-dimethyl-6-methylidenecyclohexylethyl-6-ethenyl-26-dimethyloxane.jpg "2D Structure of 2-[2-(2,2-Dimethyl-6-methylidenecyclohexyl)ethyl]-6-ethenyl-2,6-dimethyloxane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | + | 0.7316 | 73.16% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4408 | 44.08% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.8263 | 82.63% |
| OATP1B3 inhibitior | + | 0.8201 | 82.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5653 | 56.53% |
| P-glycoprotein inhibitior | - | 0.7845 | 78.45% |
| P-glycoprotein substrate | - | 0.8153 | 81.53% |
| CYP3A4 substrate | + | 0.5571 | 55.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7514 | 75.14% |
| CYP3A4 inhibition | - | 0.6119 | 61.19% |
| CYP2C9 inhibition | - | 0.7185 | 71.85% |
| CYP2C19 inhibition | - | 0.5499 | 54.99% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | - | 0.6177 | 61.77% |
| CYP2C8 inhibition | - | 0.6274 | 62.74% |
| CYP inhibitory promiscuity | - | 0.5152 | 51.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7928 | 79.28% |
| Carcinogenicity (trinary) | Non-required | 0.6010 | 60.10% |
| Eye corrosion | - | 0.9449 | 94.49% |
| Eye irritation | - | 0.8079 | 80.79% |
| Skin irritation | - | 0.6066 | 60.66% |
| Skin corrosion | - | 0.9692 | 96.92% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4154 | 41.54% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5197 | 51.97% |
| skin sensitisation | + | 0.7498 | 74.98% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4905 | 49.05% |
| Acute Oral Toxicity (c) | III | 0.8584 | 85.84% |
| Estrogen receptor binding | + | 0.5846 | 58.46% |
| Androgen receptor binding | - | 0.5874 | 58.74% |
| Thyroid receptor binding | + | 0.6250 | 62.50% |
| Glucocorticoid receptor binding | + | 0.7435 | 74.35% |
| Aromatase binding | + | 0.5878 | 58.78% |
| PPAR gamma | - | 0.5604 | 56.04% |
| Honey bee toxicity | - | 0.7151 | 71.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9815 | 98.15% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.76% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.78% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.70% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.49% | 91.49% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.28% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.61% | 97.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.38% | 99.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.09% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.04% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.70% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85145683 |
| LOTUS | LTS0160615 |
| wikiData | Q105019455 |