3-[2-(2,2-Dimethyl-6-methylidenecyclohexyl)ethyl]furan
| Internal ID | 047a422c-e573-49a1-9fa3-501bf4e968bb |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | 3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]furan |
| SMILES (Canonical) | CC1(CCCC(=C)C1CCC2=COC=C2)C |
| SMILES (Isomeric) | CC1(CCCC(=C)C1CCC2=COC=C2)C |
| InChI | InChI=1S/C15H22O/c1-12-5-4-9-15(2,3)14(12)7-6-13-8-10-16-11-13/h8,10-11,14H,1,4-7,9H2,2-3H3 |
| InChI Key | RYVVGLTVSWRFPW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-[2-(2,2-Dimethyl-6-methylidenecyclohexyl)ethyl]furan](https://plantaedb.com/storage/docs/compounds/2023/11/3-2-22-dimethyl-6-methylidenecyclohexylethylfuran.jpg "2D Structure of 3-[2-(2,2-Dimethyl-6-methylidenecyclohexyl)ethyl]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.9294 | 92.94% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4228 | 42.28% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | - | 0.3178 | 31.78% |
| OATP1B3 inhibitior | + | 0.8463 | 84.63% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7538 | 75.38% |
| P-glycoprotein inhibitior | - | 0.9370 | 93.70% |
| P-glycoprotein substrate | - | 0.8245 | 82.45% |
| CYP3A4 substrate | + | 0.5293 | 52.93% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7172 | 71.72% |
| CYP3A4 inhibition | - | 0.7799 | 77.99% |
| CYP2C9 inhibition | - | 0.7539 | 75.39% |
| CYP2C19 inhibition | - | 0.5708 | 57.08% |
| CYP2D6 inhibition | - | 0.8977 | 89.77% |
| CYP1A2 inhibition | - | 0.5255 | 52.55% |
| CYP2C8 inhibition | + | 0.5588 | 55.88% |
| CYP inhibitory promiscuity | + | 0.6831 | 68.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5082 | 50.82% |
| Eye corrosion | - | 0.9022 | 90.22% |
| Eye irritation | - | 0.8271 | 82.71% |
| Skin irritation | - | 0.6086 | 60.86% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7965 | 79.65% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5554 | 55.54% |
| skin sensitisation | + | 0.7854 | 78.54% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7623 | 76.23% |
| Acute Oral Toxicity (c) | III | 0.8193 | 81.93% |
| Estrogen receptor binding | - | 0.7022 | 70.22% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5381 | 53.81% |
| Glucocorticoid receptor binding | + | 0.5944 | 59.44% |
| Aromatase binding | + | 0.5747 | 57.47% |
| PPAR gamma | + | 0.5454 | 54.54% |
| Honey bee toxicity | - | 0.9019 | 90.19% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.92% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.78% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.18% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.91% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.11% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.71% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.58% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.51% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.92% | 97.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.03% | 86.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.34% | 96.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.20% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21605941 |
| LOTUS | LTS0132084 |
| wikiData | Q105248175 |