5-(4-Pentenyl)-2-furaldehyde
| Internal ID | bbae2d1a-a8dd-44b3-89bb-f32b83f28181 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | 5-pent-4-enylfuran-2-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O2/c1-2-3-4-5-9-6-7-10(8-11)12-9/h2,6-8H,1,3-5H2 |
| InChI Key | OERGBMXZEBJLSQ-UHFFFAOYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C10H12O2 |
| Molecular Weight | 164.20 g/mol |
| Exact Mass | 164.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 30.20 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| ZCL07UFW5D |
| UNII-ZCL07UFW5D |
| 5-(4-Pentenyl)-2-furancarboxaldehyde |
| 2-Furancarboxaldehyde, 5-(4-pentenyl)- |
| 2-Furancarboxaldehyde, 5-(4-penten-1-yl)- |
| 78844-85-6 |
| SCHEMBL8672709 |
| Q27295325 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.8762 | 87.62% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Plasma membrane | 0.6306 | 63.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8890 | 88.90% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9381 | 93.81% |
| P-glycoprotein inhibitior | - | 0.9804 | 98.04% |
| P-glycoprotein substrate | - | 0.9355 | 93.55% |
| CYP3A4 substrate | - | 0.6164 | 61.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7358 | 73.58% |
| CYP3A4 inhibition | - | 0.9316 | 93.16% |
| CYP2C9 inhibition | - | 0.8485 | 84.85% |
| CYP2C19 inhibition | + | 0.5119 | 51.19% |
| CYP2D6 inhibition | - | 0.9358 | 93.58% |
| CYP1A2 inhibition | + | 0.5442 | 54.42% |
| CYP2C8 inhibition | - | 0.8055 | 80.55% |
| CYP inhibitory promiscuity | - | 0.5264 | 52.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Warning | 0.3726 | 37.26% |
| Eye corrosion | + | 0.8995 | 89.95% |
| Eye irritation | + | 0.9404 | 94.04% |
| Skin irritation | + | 0.7454 | 74.54% |
| Skin corrosion | + | 0.5500 | 55.00% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4105 | 41.05% |
| Micronuclear | - | 0.7041 | 70.41% |
| Hepatotoxicity | + | 0.7176 | 71.76% |
| skin sensitisation | + | 0.8131 | 81.31% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7496 | 74.96% |
| Acute Oral Toxicity (c) | III | 0.8040 | 80.40% |
| Estrogen receptor binding | - | 0.8217 | 82.17% |
| Androgen receptor binding | - | 0.8629 | 86.29% |
| Thyroid receptor binding | - | 0.7331 | 73.31% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.4927 | 49.27% |
| PPAR gamma | + | 0.5605 | 56.05% |
| Honey bee toxicity | - | 0.8770 | 87.70% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6882 | 68.82% |
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 |
|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.47% | 83.57% |
| CHEMBL240 | Q12809 | HERG | 94.22% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.45% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.62% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.27% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.71% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.50% | 86.33% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.63% | 93.81% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.78% | 98.95% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.53% | 98.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86008063 |
| LOTUS | LTS0085302 |
| wikiData | Q27295325 |