2-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]-4-methylfuran
| Internal ID | 2f0a20e7-da6f-4112-a963-6e82a030e399 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 2-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]-4-methylfuran |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O/c1-5-12(2)7-6-8-13(3)9-15-10-14(4)11-16-15/h5,7,9-11H,1,6,8H2,2-4H3/b12-7+,13-9+ |
| InChI Key | YOLNWQIAEKZDHH-QYFNTBEASA-N |
| Popularity | 2 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) | 4.90 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]-4-methylfuran](https://plantaedb.com/storage/docs/compounds/2023/11/2-1e5e-26-dimethylocta-157-trienyl-4-methylfuran.jpg "2D Structure of 2-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]-4-methylfuran")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.8652 | 86.52% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Nucleus | 0.4192 | 41.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8730 | 87.30% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8813 | 88.13% |
| P-glycoprotein inhibitior | - | 0.9443 | 94.43% |
| P-glycoprotein substrate | - | 0.8832 | 88.32% |
| CYP3A4 substrate | - | 0.5392 | 53.92% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.7214 | 72.14% |
| CYP3A4 inhibition | - | 0.8722 | 87.22% |
| CYP2C9 inhibition | - | 0.7991 | 79.91% |
| CYP2C19 inhibition | - | 0.5328 | 53.28% |
| CYP2D6 inhibition | - | 0.8879 | 88.79% |
| CYP1A2 inhibition | + | 0.6520 | 65.20% |
| CYP2C8 inhibition | - | 0.7577 | 75.77% |
| CYP inhibitory promiscuity | + | 0.6598 | 65.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Warning | 0.3441 | 34.41% |
| Eye corrosion | - | 0.7570 | 75.70% |
| Eye irritation | + | 0.7039 | 70.39% |
| Skin irritation | + | 0.6910 | 69.10% |
| Skin corrosion | - | 0.8984 | 89.84% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3973 | 39.73% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6524 | 65.24% |
| skin sensitisation | + | 0.8243 | 82.43% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5540 | 55.40% |
| Acute Oral Toxicity (c) | III | 0.7870 | 78.70% |
| Estrogen receptor binding | - | 0.7614 | 76.14% |
| Androgen receptor binding | - | 0.5931 | 59.31% |
| Thyroid receptor binding | - | 0.7529 | 75.29% |
| Glucocorticoid receptor binding | + | 0.7259 | 72.59% |
| Aromatase binding | - | 0.6047 | 60.47% |
| PPAR gamma | + | 0.6457 | 64.57% |
| Honey bee toxicity | - | 0.9019 | 90.19% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9143 | 91.43% |
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 | 95.55% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.05% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.50% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.90% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.33% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.40% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.55% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.82% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14103559 |
| LOTUS | LTS0141742 |
| wikiData | Q105351384 |