3-[2-[(1R,2S)-1,2-dimethyl-6-methylidenecyclohexyl]ethyl]furan
| Internal ID | 049a8223-77d6-469c-875f-e20933018276 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | 3-[2-[(1R,2S)-1,2-dimethyl-6-methylidenecyclohexyl]ethyl]furan |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O/c1-12-5-4-6-13(2)15(12,3)9-7-14-8-10-16-11-14/h8,10-11,13H,1,4-7,9H2,2-3H3/t13-,15-/m0/s1 |
| InChI Key | VFZHDBFYTSLCHG-ZFWWWQNUSA-N |
| Popularity | 2 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 | 4.80 |
| 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-[(1R,2S)-1,2-dimethyl-6-methylidenecyclohexyl]ethyl]furan](https://plantaedb.com/storage/docs/compounds/2023/11/3-2-1r2s-12-dimethyl-6-methylidenecyclohexylethylfuran.jpg "2D Structure of 3-[2-[(1R,2S)-1,2-dimethyl-6-methylidenecyclohexyl]ethyl]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.8892 | 88.92% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4459 | 44.59% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.6867 | 68.67% |
| OATP1B3 inhibitior | + | 0.8767 | 87.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8526 | 85.26% |
| P-glycoprotein inhibitior | - | 0.9539 | 95.39% |
| P-glycoprotein substrate | - | 0.7499 | 74.99% |
| CYP3A4 substrate | + | 0.5674 | 56.74% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7172 | 71.72% |
| CYP3A4 inhibition | - | 0.7449 | 74.49% |
| CYP2C9 inhibition | - | 0.7818 | 78.18% |
| CYP2C19 inhibition | - | 0.5601 | 56.01% |
| CYP2D6 inhibition | - | 0.8994 | 89.94% |
| CYP1A2 inhibition | + | 0.5148 | 51.48% |
| CYP2C8 inhibition | - | 0.6470 | 64.70% |
| CYP inhibitory promiscuity | + | 0.6767 | 67.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.4813 | 48.13% |
| Eye corrosion | - | 0.8870 | 88.70% |
| Eye irritation | - | 0.8710 | 87.10% |
| Skin irritation | - | 0.5982 | 59.82% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6764 | 67.64% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5354 | 53.54% |
| skin sensitisation | + | 0.7597 | 75.97% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5077 | 50.77% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8622 | 86.22% |
| Acute Oral Toxicity (c) | III | 0.8430 | 84.30% |
| Estrogen receptor binding | - | 0.7756 | 77.56% |
| Androgen receptor binding | - | 0.6609 | 66.09% |
| Thyroid receptor binding | - | 0.7380 | 73.80% |
| Glucocorticoid receptor binding | - | 0.5077 | 50.77% |
| Aromatase binding | + | 0.5911 | 59.11% |
| PPAR gamma | - | 0.5062 | 50.62% |
| Honey bee toxicity | - | 0.9157 | 91.57% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 | 98.60% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.34% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.22% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.37% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.75% | 95.89% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 85.30% | 91.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.18% | 86.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.26% | 96.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.03% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.01% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162973114 |
| LOTUS | LTS0026484 |
| wikiData | Q105285669 |