(4E)-4-Hepten-2-one
| Internal ID | 30a1a515-ce22-45d3-9f83-e5d622bc17d6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | (E)-hept-4-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h4-5H,3,6H2,1-2H3/b5-4+ |
| InChI Key | VQKIKHHXFHNXJT-SNAWJCMRSA-N |
| Popularity | 19 references in papers |
| Molecular Formula | C7H12O |
| Molecular Weight | 112.17 g/mol |
| Exact Mass | 112.088815002 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| (4E)-4-Hepten-2-one |
| DTXSID001315517 |
| RefChem:1050478 |
| DTXCID001745423 |
| 4-Hepten-2-one |
| (E)-hept-4-en-2-one |
| 24332-22-7 |
| (E)-4-Hepten-2-one |
| (4E)-hept-4-en-2-one |
| hept-4-en-2-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.9114 | 91.14% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.3798 | 37.98% |
| OATP2B1 inhibitior | - | 0.8650 | 86.50% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8873 | 88.73% |
| P-glycoprotein inhibitior | - | 0.9853 | 98.53% |
| P-glycoprotein substrate | - | 0.9847 | 98.47% |
| CYP3A4 substrate | - | 0.7412 | 74.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7944 | 79.44% |
| CYP3A4 inhibition | - | 0.9603 | 96.03% |
| CYP2C9 inhibition | - | 0.9256 | 92.56% |
| CYP2C19 inhibition | - | 0.9062 | 90.62% |
| CYP2D6 inhibition | - | 0.9416 | 94.16% |
| CYP1A2 inhibition | + | 0.5413 | 54.13% |
| CYP2C8 inhibition | - | 0.9882 | 98.82% |
| CYP inhibitory promiscuity | - | 0.7378 | 73.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.5889 | 58.89% |
| Eye corrosion | + | 0.9281 | 92.81% |
| Eye irritation | + | 0.9917 | 99.17% |
| Skin irritation | + | 0.7774 | 77.74% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7122 | 71.22% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.9477 | 94.77% |
| Respiratory toxicity | - | 0.9444 | 94.44% |
| Reproductive toxicity | - | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.4902 | 49.02% |
| Acute Oral Toxicity (c) | III | 0.7353 | 73.53% |
| Estrogen receptor binding | - | 0.9891 | 98.91% |
| Androgen receptor binding | - | 0.9346 | 93.46% |
| Thyroid receptor binding | - | 0.9266 | 92.66% |
| Glucocorticoid receptor binding | - | 0.9157 | 91.57% |
| Aromatase binding | - | 0.9360 | 93.60% |
| PPAR gamma | - | 0.9559 | 95.59% |
| Honey bee toxicity | - | 0.9563 | 95.63% |
| Biodegradation | + | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.7568 | 75.68% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.74% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.39% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.88% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.27% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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