Hexenal
| Internal ID | 117876d4-062f-49dc-abf9-d20b83486bb6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes |
| IUPAC Name | hex-2-enal |
| SMILES (Canonical) | CCCC=CC=O |
| SMILES (Isomeric) | CCCC=CC=O |
| InChI | InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3 |
| InChI Key | MBDOYVRWFFCFHM-UHFFFAOYSA-N |
| Popularity | 3,711 references in papers |
| Molecular Formula | C6H10O |
| Molecular Weight | 98.14 g/mol |
| Exact Mass | 98.073164938 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 2-Hexen-1-al |
| 1335-39-3 |
| 2-hexenaldehyde |
| 3-propyl-acrolein |
| hexen-2-en-1-al |
| alpha.beta-Hexylenaldehyd |
| n-C3H7CH=CHCHO |
| CHEBI:19591 |
| Epitope ID:143637 |
| DTXSID7021609 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.9010 | 90.10% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Plasma membrane | 0.5310 | 53.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8802 | 88.02% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9301 | 93.01% |
| P-glycoprotein inhibitior | - | 0.9890 | 98.90% |
| P-glycoprotein substrate | - | 0.9699 | 96.99% |
| CYP3A4 substrate | - | 0.7188 | 71.88% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8597 | 85.97% |
| CYP3A4 inhibition | - | 0.9866 | 98.66% |
| CYP2C9 inhibition | - | 0.9367 | 93.67% |
| CYP2C19 inhibition | - | 0.9323 | 93.23% |
| CYP2D6 inhibition | - | 0.9683 | 96.83% |
| CYP1A2 inhibition | + | 0.5082 | 50.82% |
| CYP2C8 inhibition | - | 0.9821 | 98.21% |
| CYP inhibitory promiscuity | - | 0.7803 | 78.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.5505 | 55.05% |
| Eye corrosion | + | 0.9958 | 99.58% |
| Eye irritation | + | 0.9837 | 98.37% |
| Skin irritation | + | 0.8751 | 87.51% |
| Skin corrosion | - | 0.8702 | 87.02% |
| Ames mutagenesis | + | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6622 | 66.22% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | + | 0.9493 | 94.93% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6499 | 64.99% |
| Acute Oral Toxicity (c) | III | 0.8626 | 86.26% |
| Estrogen receptor binding | - | 0.9282 | 92.82% |
| Androgen receptor binding | - | 0.8558 | 85.58% |
| Thyroid receptor binding | - | 0.8033 | 80.33% |
| Glucocorticoid receptor binding | - | 0.8353 | 83.53% |
| Aromatase binding | - | 0.8970 | 89.70% |
| PPAR gamma | - | 0.8878 | 88.78% |
| Honey bee toxicity | - | 0.9505 | 95.05% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6993 | 69.93% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.59% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.36% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10460 |
| NPASS | NPC166031 |
| LOTUS | LTS0188586 |
| wikiData | Q81976216 |