2-[3-Ethyl-5-(4-ethyl-2-methyloct-5-enyl)furan-2-yl]acetic acid
| Internal ID | 5295f06d-c398-46af-9535-1cf56581cfc5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Furanoid fatty acids |
| IUPAC Name | 2-[3-ethyl-5-(4-ethyl-2-methyloct-5-enyl)furan-2-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O3/c1-5-8-9-15(6-2)10-14(4)11-17-12-16(7-3)18(22-17)13-19(20)21/h8-9,12,14-15H,5-7,10-11,13H2,1-4H3,(H,20,21) |
| InChI Key | ZJJCMPYAGFHWKG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O3 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[3-Ethyl-5-(4-ethyl-2-methyloct-5-enyl)furan-2-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-3-ethyl-5-4-ethyl-2-methyloct-5-enylfuran-2-ylacetic-acid.jpg "2D Structure of 2-[3-Ethyl-5-(4-ethyl-2-methyloct-5-enyl)furan-2-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.7987 | 79.87% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4355 | 43.55% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.7752 | 77.52% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5632 | 56.32% |
| P-glycoprotein inhibitior | - | 0.6494 | 64.94% |
| P-glycoprotein substrate | - | 0.8048 | 80.48% |
| CYP3A4 substrate | - | 0.5671 | 56.71% |
| CYP2C9 substrate | + | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8593 | 85.93% |
| CYP3A4 inhibition | - | 0.8352 | 83.52% |
| CYP2C9 inhibition | - | 0.8143 | 81.43% |
| CYP2C19 inhibition | - | 0.7138 | 71.38% |
| CYP2D6 inhibition | - | 0.9500 | 95.00% |
| CYP1A2 inhibition | - | 0.6358 | 63.58% |
| CYP2C8 inhibition | - | 0.7503 | 75.03% |
| CYP inhibitory promiscuity | - | 0.8160 | 81.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6272 | 62.72% |
| Eye corrosion | - | 0.9554 | 95.54% |
| Eye irritation | - | 0.8583 | 85.83% |
| Skin irritation | - | 0.5767 | 57.67% |
| Skin corrosion | - | 0.9342 | 93.42% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6485 | 64.85% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.4828 | 48.28% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6034 | 60.34% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.9082 | 90.82% |
| Acute Oral Toxicity (c) | III | 0.6226 | 62.26% |
| Estrogen receptor binding | - | 0.5269 | 52.69% |
| Androgen receptor binding | + | 0.5914 | 59.14% |
| Thyroid receptor binding | - | 0.5234 | 52.34% |
| Glucocorticoid receptor binding | + | 0.6384 | 63.84% |
| Aromatase binding | - | 0.6836 | 68.36% |
| PPAR gamma | + | 0.6537 | 65.37% |
| Honey bee toxicity | - | 0.9099 | 90.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.90% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.67% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.21% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.07% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.49% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.40% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.30% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.25% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.17% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.08% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.29% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.54% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.53% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.09% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.06% | 93.56% |
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 | 85108161 |
| LOTUS | LTS0132421 |
| wikiData | Q105377936 |