5-Pentylfuran-2-carbaldehyde
| Internal ID | d28a6461-cac5-4304-bc2b-0e0ee88fcbeb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | 5-pentylfuran-2-carbaldehyde |
| SMILES (Canonical) | CCCCCC1=CC=C(O1)C=O |
| SMILES (Isomeric) | CCCCCC1=CC=C(O1)C=O |
| InChI | InChI=1S/C10H14O2/c1-2-3-4-5-9-6-7-10(8-11)12-9/h6-8H,2-5H2,1H3 |
| InChI Key | AQQLNCPOJXZEMK-UHFFFAOYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C10H14O2 |
| Molecular Weight | 166.22 g/mol |
| Exact Mass | 166.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 30.20 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| RefChem:537629 |
| 881-807-2 |
| 68532-62-7 |
| 5-pentyl-2-furaldehyde |
| SCHEMBL625752 |
| SCHEMBL18886846 |
| G40578 |
| EN300-7899250 |
| Z1511770246 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.9379 | 93.79% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.5289 | 52.89% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8375 | 83.75% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9477 | 94.77% |
| P-glycoprotein inhibitior | - | 0.9865 | 98.65% |
| P-glycoprotein substrate | - | 0.8723 | 87.23% |
| CYP3A4 substrate | - | 0.6509 | 65.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7558 | 75.58% |
| CYP3A4 inhibition | - | 0.9482 | 94.82% |
| CYP2C9 inhibition | - | 0.7509 | 75.09% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9071 | 90.71% |
| CYP1A2 inhibition | + | 0.7149 | 71.49% |
| CYP2C8 inhibition | - | 0.8134 | 81.34% |
| CYP inhibitory promiscuity | - | 0.6538 | 65.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.4535 | 45.35% |
| Eye corrosion | + | 0.6481 | 64.81% |
| Eye irritation | + | 0.9449 | 94.49% |
| Skin irritation | + | 0.8352 | 83.52% |
| Skin corrosion | - | 0.8101 | 81.01% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5186 | 51.86% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5323 | 53.23% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7129 | 71.29% |
| Acute Oral Toxicity (c) | III | 0.8030 | 80.30% |
| Estrogen receptor binding | - | 0.8353 | 83.53% |
| Androgen receptor binding | - | 0.7500 | 75.00% |
| Thyroid receptor binding | - | 0.8205 | 82.05% |
| Glucocorticoid receptor binding | - | 0.5065 | 50.65% |
| Aromatase binding | - | 0.7318 | 73.18% |
| PPAR gamma | - | 0.5331 | 53.31% |
| Honey bee toxicity | - | 0.9863 | 98.63% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6050 | 60.50% |
| Fish aquatic toxicity | + | 0.6934 | 69.34% |
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 | 95.11% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 94.82% | 89.76% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.07% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.81% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.41% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.02% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.96% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.88% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.50% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.87% | 91.11% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.51% | 93.04% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.55% | 96.00% |
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 | 12741722 |
| LOTUS | LTS0151664 |
| wikiData | Q104917010 |