3-[(E)-6-[(S)-2,2-Dimethyl-6-methylenecyclohexyl]-4-methyl-3-hexenyl]furan
| Internal ID | d9511c85-4058-428a-851b-9394ed2960b6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]furan |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O/c1-16(7-5-9-18-12-14-21-15-18)10-11-19-17(2)8-6-13-20(19,3)4/h7,12,14-15,19H,2,5-6,8-11,13H2,1,3-4H3/b16-7+/t19-/m1/s1 |
| InChI Key | KBXKFFRFDVAEGH-MERDRXRJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.32 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| 3-[(E)-6-[(S)-2,2-Dimethyl-6-methylenecyclohexyl]-4-methyl-3-hexenyl]furan |
![2D Structure of 3-[(E)-6-[(S)-2,2-Dimethyl-6-methylenecyclohexyl]-4-methyl-3-hexenyl]furan](https://plantaedb.com/storage/docs/compounds/2023/11/3-e-6-1s-22-dimethyl-6-methylidenecyclohexyl-4-methylhex-3-enylfuran.jpg "2D Structure of 3-[(E)-6-[(S)-2,2-Dimethyl-6-methylenecyclohexyl]-4-methyl-3-hexenyl]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.7600 | 76.00% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.3828 | 38.28% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | - | 0.3407 | 34.07% |
| OATP1B3 inhibitior | + | 0.8184 | 81.84% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7205 | 72.05% |
| P-glycoprotein inhibitior | - | 0.6654 | 66.54% |
| P-glycoprotein substrate | - | 0.7230 | 72.30% |
| CYP3A4 substrate | + | 0.6084 | 60.84% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7172 | 71.72% |
| CYP3A4 inhibition | - | 0.7302 | 73.02% |
| CYP2C9 inhibition | - | 0.7126 | 71.26% |
| CYP2C19 inhibition | - | 0.5521 | 55.21% |
| CYP2D6 inhibition | - | 0.9080 | 90.80% |
| CYP1A2 inhibition | - | 0.5404 | 54.04% |
| CYP2C8 inhibition | + | 0.6441 | 64.41% |
| CYP inhibitory promiscuity | + | 0.7187 | 71.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5038 | 50.38% |
| Eye corrosion | - | 0.9248 | 92.48% |
| Eye irritation | - | 0.7668 | 76.68% |
| Skin irritation | - | 0.5747 | 57.47% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7818 | 78.18% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.7509 | 75.09% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8103 | 81.03% |
| Acute Oral Toxicity (c) | III | 0.7973 | 79.73% |
| Estrogen receptor binding | - | 0.6797 | 67.97% |
| Androgen receptor binding | + | 0.5416 | 54.16% |
| Thyroid receptor binding | + | 0.6356 | 63.56% |
| Glucocorticoid receptor binding | + | 0.6204 | 62.04% |
| Aromatase binding | - | 0.5120 | 51.20% |
| PPAR gamma | + | 0.6801 | 68.01% |
| Honey bee toxicity | - | 0.8543 | 85.43% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5832 | 58.32% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.91% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.51% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.60% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.47% | 83.82% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 93.31% | 92.51% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.28% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.15% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.99% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.47% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.68% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.48% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.09% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.84% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.71% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.34% | 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 | 14057910 |
| LOTUS | LTS0207161 |
| wikiData | Q104396200 |