7-Ethyl-5-methylundeca-4,8-dien-3-one
| Internal ID | 40bbf5fb-231b-41db-8a8a-4aa29405ad60 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones |
| IUPAC Name | 7-ethyl-5-methylundeca-4,8-dien-3-one |
| SMILES (Canonical) | CCC=CC(CC)CC(=CC(=O)CC)C |
| SMILES (Isomeric) | CCC=CC(CC)CC(=CC(=O)CC)C |
| InChI | InChI=1S/C14H24O/c1-5-8-9-13(6-2)10-12(4)11-14(15)7-3/h8-9,11,13H,5-7,10H2,1-4H3 |
| InChI Key | ADALNYBEFSIJHR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H24O |
| Molecular Weight | 208.34 g/mol |
| Exact Mass | 208.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.9568 | 95.68% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.2961 | 29.61% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.8560 | 85.60% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5234 | 52.34% |
| P-glycoprotein inhibitior | - | 0.9562 | 95.62% |
| P-glycoprotein substrate | - | 0.8969 | 89.69% |
| CYP3A4 substrate | - | 0.5447 | 54.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8733 | 87.33% |
| CYP3A4 inhibition | - | 0.9501 | 95.01% |
| CYP2C9 inhibition | - | 0.9137 | 91.37% |
| CYP2C19 inhibition | - | 0.8816 | 88.16% |
| CYP2D6 inhibition | - | 0.9300 | 93.00% |
| CYP1A2 inhibition | - | 0.6252 | 62.52% |
| CYP2C8 inhibition | - | 0.9275 | 92.75% |
| CYP inhibitory promiscuity | - | 0.6601 | 66.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5869 | 58.69% |
| Eye corrosion | + | 0.6573 | 65.73% |
| Eye irritation | + | 0.6067 | 60.67% |
| Skin irritation | + | 0.7759 | 77.59% |
| Skin corrosion | - | 0.8768 | 87.68% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3628 | 36.28% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.9372 | 93.72% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6901 | 69.01% |
| Acute Oral Toxicity (c) | III | 0.7344 | 73.44% |
| Estrogen receptor binding | - | 0.8483 | 84.83% |
| Androgen receptor binding | - | 0.6149 | 61.49% |
| Thyroid receptor binding | - | 0.7040 | 70.40% |
| Glucocorticoid receptor binding | - | 0.6304 | 63.04% |
| Aromatase binding | - | 0.8491 | 84.91% |
| PPAR gamma | - | 0.6899 | 68.99% |
| Honey bee toxicity | - | 0.8841 | 88.41% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.8854 | 88.54% |
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 | 91.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.14% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.84% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.64% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.93% | 89.34% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.43% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.27% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051199 |
| LOTUS | LTS0006566 |
| wikiData | Q104909439 |