3-[2-(1,2,6-Trimethylcyclohex-2-en-1-yl)ethyl]furan
| Internal ID | 1fd7399f-3220-426a-91c7-d45c9453bbc8 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | 3-[2-(1,2,6-trimethylcyclohex-2-en-1-yl)ethyl]furan |
| SMILES (Canonical) | CC1CCC=C(C1(C)CCC2=COC=C2)C |
| SMILES (Isomeric) | CC1CCC=C(C1(C)CCC2=COC=C2)C |
| InChI | InChI=1S/C15H22O/c1-12-5-4-6-13(2)15(12,3)9-7-14-8-10-16-11-14/h5,8,10-11,13H,4,6-7,9H2,1-3H3 |
| InChI Key | AIKFIBDPVFKLSI-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 | 4.50 |
| 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-(1,2,6-Trimethylcyclohex-2-en-1-yl)ethyl]furan](https://plantaedb.com/storage/docs/compounds/2023/11/3-2-126-trimethylcyclohex-2-en-1-ylethylfuran.jpg "2D Structure of 3-[2-(1,2,6-Trimethylcyclohex-2-en-1-yl)ethyl]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.8940 | 89.40% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.3821 | 38.21% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.7885 | 78.85% |
| OATP1B3 inhibitior | + | 0.8880 | 88.80% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5813 | 58.13% |
| P-glycoprotein inhibitior | - | 0.9403 | 94.03% |
| P-glycoprotein substrate | - | 0.6663 | 66.63% |
| CYP3A4 substrate | + | 0.5493 | 54.93% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7172 | 71.72% |
| CYP3A4 inhibition | - | 0.7441 | 74.41% |
| CYP2C9 inhibition | - | 0.7690 | 76.90% |
| CYP2C19 inhibition | - | 0.6065 | 60.65% |
| CYP2D6 inhibition | - | 0.9044 | 90.44% |
| CYP1A2 inhibition | - | 0.5284 | 52.84% |
| CYP2C8 inhibition | - | 0.5769 | 57.69% |
| CYP inhibitory promiscuity | + | 0.7490 | 74.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.4576 | 45.76% |
| Eye corrosion | - | 0.9234 | 92.34% |
| Eye irritation | - | 0.9420 | 94.20% |
| Skin irritation | - | 0.5416 | 54.16% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.7232 | 72.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7420 | 74.20% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5301 | 53.01% |
| skin sensitisation | + | 0.7338 | 73.38% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5077 | 50.77% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7585 | 75.85% |
| Acute Oral Toxicity (c) | III | 0.7760 | 77.60% |
| Estrogen receptor binding | - | 0.7386 | 73.86% |
| Androgen receptor binding | - | 0.5433 | 54.33% |
| Thyroid receptor binding | - | 0.7988 | 79.88% |
| Glucocorticoid receptor binding | - | 0.6721 | 67.21% |
| Aromatase binding | + | 0.6531 | 65.31% |
| PPAR gamma | - | 0.6957 | 69.57% |
| Honey bee toxicity | - | 0.9318 | 93.18% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 | 97.11% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.87% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.88% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.68% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.45% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.44% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.10% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.88% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.78% | 93.67% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.16% | 86.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.62% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.56% | 91.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.30% | 93.31% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.12% | 91.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 20735685 |
| LOTUS | LTS0226919 |
| wikiData | Q104912832 |