7-Octen-2-one
| Internal ID | b6fe66b5-b89d-4815-b2ce-30c7defd54db |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | oct-7-en-2-one |
| SMILES (Canonical) | CC(=O)CCCCC=C |
| SMILES (Isomeric) | CC(=O)CCCCC=C |
| InChI | InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h3H,1,4-7H2,2H3 |
| InChI Key | RXHCEQYNSQNEOK-UHFFFAOYSA-N |
| Popularity | 18 references in papers |
| Molecular Formula | C8H14O |
| Molecular Weight | 126.20 g/mol |
| Exact Mass | 126.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| oct-7-en-2-one |
| 3664-60-6 |
| CHEBI:87581 |
| DTXSID30190105 |
| RefChem:106487 |
| DTXCID00112596 |
| RXHCEQYNSQNEOK-UHFFFAOYSA-N |
| SCHEMBL514535 |
| SCHEMBL7867255 |
| SCHEMBL20895741 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.8380 | 83.80% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.4053 | 40.53% |
| OATP2B1 inhibitior | - | 0.8494 | 84.94% |
| OATP1B1 inhibitior | + | 0.9402 | 94.02% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9045 | 90.45% |
| P-glycoprotein inhibitior | - | 0.9861 | 98.61% |
| P-glycoprotein substrate | - | 0.9685 | 96.85% |
| CYP3A4 substrate | - | 0.6710 | 67.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7774 | 77.74% |
| CYP3A4 inhibition | - | 0.9666 | 96.66% |
| CYP2C9 inhibition | - | 0.9420 | 94.20% |
| CYP2C19 inhibition | - | 0.9086 | 90.86% |
| CYP2D6 inhibition | - | 0.9643 | 96.43% |
| CYP1A2 inhibition | + | 0.6938 | 69.38% |
| CYP2C8 inhibition | - | 0.9756 | 97.56% |
| CYP inhibitory promiscuity | - | 0.8275 | 82.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.6632 | 66.32% |
| Eye corrosion | + | 0.9722 | 97.22% |
| Eye irritation | + | 0.9762 | 97.62% |
| Skin irritation | + | 0.8978 | 89.78% |
| Skin corrosion | - | 0.8211 | 82.11% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7069 | 70.69% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.8850 | 88.50% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5626 | 56.26% |
| Acute Oral Toxicity (c) | III | 0.6152 | 61.52% |
| Estrogen receptor binding | - | 0.9747 | 97.47% |
| Androgen receptor binding | - | 0.9648 | 96.48% |
| Thyroid receptor binding | - | 0.9272 | 92.72% |
| Glucocorticoid receptor binding | - | 0.7886 | 78.86% |
| Aromatase binding | - | 0.8561 | 85.61% |
| PPAR gamma | - | 0.8336 | 83.36% |
| Honey bee toxicity | - | 0.9338 | 93.38% |
| Biodegradation | + | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8579 | 85.79% |
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 | 92.17% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.14% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.09% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.91% | 91.11% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 85.46% | 95.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.13% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.47% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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