5-Ethyl-4-methylhept-1-en-3-one
| Internal ID | cc956ce1-ad6a-483e-9f2d-bb93550f2ff5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones |
| IUPAC Name | 5-ethyl-4-methylhept-1-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18O/c1-5-9(6-2)8(4)10(11)7-3/h7-9H,3,5-6H2,1-2,4H3 |
| InChI Key | LYZJMOSWKSRLJR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18O |
| Molecular Weight | 154.25 g/mol |
| Exact Mass | 154.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8559 | 85.59% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3863 | 38.63% |
| OATP2B1 inhibitior | - | 0.8401 | 84.01% |
| OATP1B1 inhibitior | + | 0.8821 | 88.21% |
| OATP1B3 inhibitior | + | 0.9492 | 94.92% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9368 | 93.68% |
| P-glycoprotein inhibitior | - | 0.9747 | 97.47% |
| P-glycoprotein substrate | - | 0.9657 | 96.57% |
| CYP3A4 substrate | - | 0.7386 | 73.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8251 | 82.51% |
| CYP3A4 inhibition | - | 0.9409 | 94.09% |
| CYP2C9 inhibition | - | 0.9198 | 91.98% |
| CYP2C19 inhibition | - | 0.8615 | 86.15% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.6437 | 64.37% |
| CYP2C8 inhibition | - | 0.9816 | 98.16% |
| CYP inhibitory promiscuity | - | 0.7271 | 72.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6481 | 64.81% |
| Eye corrosion | + | 0.9600 | 96.00% |
| Eye irritation | + | 0.8191 | 81.91% |
| Skin irritation | + | 0.8897 | 88.97% |
| Skin corrosion | - | 0.6167 | 61.67% |
| Ames mutagenesis | - | 0.7908 | 79.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7649 | 76.49% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6949 | 69.49% |
| skin sensitisation | + | 0.9563 | 95.63% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5719 | 57.19% |
| Acute Oral Toxicity (c) | III | 0.6623 | 66.23% |
| Estrogen receptor binding | - | 0.8237 | 82.37% |
| Androgen receptor binding | - | 0.6087 | 60.87% |
| Thyroid receptor binding | - | 0.8632 | 86.32% |
| Glucocorticoid receptor binding | - | 0.8608 | 86.08% |
| Aromatase binding | - | 0.7870 | 78.70% |
| PPAR gamma | - | 0.7542 | 75.42% |
| Honey bee toxicity | - | 0.9272 | 92.72% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | + | 0.8180 | 81.80% |
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 | 90.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.67% | 96.09% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 84.70% | 82.05% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.62% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.19% | 87.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.13% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.71% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.66% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.15% | 93.56% |
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 | 163193987 |
| LOTUS | LTS0155720 |
| wikiData | Q105159693 |