2-[(2E,5E)-2,6-dimethylocta-2,5,7-trienyl]-4-methylfuran
| Internal ID | c813a0b0-15c5-4342-86e9-6b298335d9d1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 2-[(2E,5E)-2,6-dimethylocta-2,5,7-trienyl]-4-methylfuran |
| SMILES (Canonical) | CC1=COC(=C1)CC(=CCC=C(C)C=C)C |
| SMILES (Isomeric) | CC1=COC(=C1)C/C(=C/C/C=C(\C)/C=C)/C |
| InChI | InChI=1S/C15H20O/c1-5-12(2)7-6-8-13(3)9-15-10-14(4)11-16-15/h5,7-8,10-11H,1,6,9H2,2-4H3/b12-7+,13-8+ |
| InChI Key | IHWXEDUOYWYNLL-INOXDZRUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O |
| Molecular Weight | 216.32 g/mol |
| Exact Mass | 216.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[(2E,5E)-2,6-dimethylocta-2,5,7-trienyl]-4-methylfuran](https://plantaedb.com/storage/docs/compounds/2023/11/2-2e5e-26-dimethylocta-257-trienyl-4-methylfuran.jpg "2D Structure of 2-[(2E,5E)-2,6-dimethylocta-2,5,7-trienyl]-4-methylfuran")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.8529 | 85.29% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.2810 | 28.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8812 | 88.12% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8714 | 87.14% |
| P-glycoprotein inhibitior | - | 0.9404 | 94.04% |
| P-glycoprotein substrate | - | 0.9284 | 92.84% |
| CYP3A4 substrate | - | 0.5893 | 58.93% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.7214 | 72.14% |
| CYP3A4 inhibition | - | 0.7354 | 73.54% |
| CYP2C9 inhibition | - | 0.7642 | 76.42% |
| CYP2C19 inhibition | - | 0.5142 | 51.42% |
| CYP2D6 inhibition | - | 0.8924 | 89.24% |
| CYP1A2 inhibition | + | 0.5575 | 55.75% |
| CYP2C8 inhibition | - | 0.8584 | 85.84% |
| CYP inhibitory promiscuity | + | 0.5991 | 59.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6417 | 64.17% |
| Carcinogenicity (trinary) | Warning | 0.3603 | 36.03% |
| Eye corrosion | - | 0.7616 | 76.16% |
| Eye irritation | + | 0.7948 | 79.48% |
| Skin irritation | + | 0.6238 | 62.38% |
| Skin corrosion | - | 0.9245 | 92.45% |
| Ames mutagenesis | - | 0.6624 | 66.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7130 | 71.30% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6908 | 69.08% |
| skin sensitisation | + | 0.8053 | 80.53% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7270 | 72.70% |
| Acute Oral Toxicity (c) | III | 0.6824 | 68.24% |
| Estrogen receptor binding | - | 0.7379 | 73.79% |
| Androgen receptor binding | - | 0.6344 | 63.44% |
| Thyroid receptor binding | - | 0.7411 | 74.11% |
| Glucocorticoid receptor binding | + | 0.6646 | 66.46% |
| Aromatase binding | - | 0.5524 | 55.24% |
| PPAR gamma | + | 0.6506 | 65.06% |
| Honey bee toxicity | - | 0.9192 | 91.92% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9592 | 95.92% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.19% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.50% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.16% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.12% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21601897 |
| LOTUS | LTS0140697 |
| wikiData | Q105113293 |