[1-(Furan-3-yl)-4,8-dimethylnona-3,7-dien-2-yl] acetate
| Internal ID | d81561e0-8342-4762-85ea-782de7853eb7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | [1-(furan-3-yl)-4,8-dimethylnona-3,7-dien-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O3/c1-13(2)6-5-7-14(3)10-17(20-15(4)18)11-16-8-9-19-12-16/h6,8-10,12,17H,5,7,11H2,1-4H3 |
| InChI Key | JWQMIWVWMJJQDR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O3 |
| Molecular Weight | 276.40 g/mol |
| Exact Mass | 276.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 39.40 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [1-(Furan-3-yl)-4,8-dimethylnona-3,7-dien-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1-furan-3-yl-48-dimethylnona-37-dien-2-yl-acetate.jpg "2D Structure of [1-(Furan-3-yl)-4,8-dimethylnona-3,7-dien-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.8990 | 89.90% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5877 | 58.77% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.7954 | 79.54% |
| OATP1B3 inhibitior | + | 0.8812 | 88.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6423 | 64.23% |
| P-glycoprotein inhibitior | - | 0.7521 | 75.21% |
| P-glycoprotein substrate | - | 0.8823 | 88.23% |
| CYP3A4 substrate | + | 0.5381 | 53.81% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8480 | 84.80% |
| CYP3A4 inhibition | - | 0.7696 | 76.96% |
| CYP2C9 inhibition | - | 0.6851 | 68.51% |
| CYP2C19 inhibition | - | 0.5601 | 56.01% |
| CYP2D6 inhibition | - | 0.8956 | 89.56% |
| CYP1A2 inhibition | - | 0.5434 | 54.34% |
| CYP2C8 inhibition | - | 0.6062 | 60.62% |
| CYP inhibitory promiscuity | + | 0.5501 | 55.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7228 | 72.28% |
| Carcinogenicity (trinary) | Non-required | 0.5598 | 55.98% |
| Eye corrosion | - | 0.9099 | 90.99% |
| Eye irritation | - | 0.6813 | 68.13% |
| Skin irritation | - | 0.5838 | 58.38% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6462 | 64.62% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5711 | 57.11% |
| skin sensitisation | + | 0.5871 | 58.71% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5064 | 50.64% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5380 | 53.80% |
| Acute Oral Toxicity (c) | III | 0.7264 | 72.64% |
| Estrogen receptor binding | - | 0.6684 | 66.84% |
| Androgen receptor binding | - | 0.6780 | 67.80% |
| Thyroid receptor binding | - | 0.6612 | 66.12% |
| Glucocorticoid receptor binding | - | 0.5346 | 53.46% |
| Aromatase binding | - | 0.6602 | 66.02% |
| PPAR gamma | + | 0.6591 | 65.91% |
| Honey bee toxicity | - | 0.8073 | 80.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.9755 | 97.55% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.48% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.55% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.82% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.40% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.65% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.01% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.35% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.98% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.09% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73799947 |
| LOTUS | LTS0151539 |
| wikiData | Q105136300 |