(4E)-4,6-dimethyl-4-octen-3-one
| Internal ID | 8c1e1c3f-3551-4d5a-af0c-6c68ede98697 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
| IUPAC Name | (E)-4,6-dimethyloct-4-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18O/c1-5-8(3)7-9(4)10(11)6-2/h7-8H,5-6H2,1-4H3/b9-7+ |
| InChI Key | MPPFPNPXTYYJBQ-VQHVLOKHSA-N |
| Popularity | 4 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 | 2.90 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| SCHEMBL811457 |
| 4,6-dimethyl-e-4-octen-3-one |
| (4E)-4,6-dimethyl-4-octen-3-one |
| (E)-4,6-dimethyl-oct-4-en-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.9595 | 95.95% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Nucleus | 0.3329 | 33.29% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.8762 | 87.62% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6939 | 69.39% |
| P-glycoprotein inhibitior | - | 0.9608 | 96.08% |
| P-glycoprotein substrate | - | 0.9764 | 97.64% |
| CYP3A4 substrate | - | 0.6979 | 69.79% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | - | 0.9474 | 94.74% |
| CYP2C9 inhibition | - | 0.9213 | 92.13% |
| CYP2C19 inhibition | - | 0.8729 | 87.29% |
| CYP2D6 inhibition | - | 0.9223 | 92.23% |
| CYP1A2 inhibition | - | 0.6111 | 61.11% |
| CYP2C8 inhibition | - | 0.9611 | 96.11% |
| CYP inhibitory promiscuity | - | 0.6351 | 63.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5517 | 55.17% |
| Eye corrosion | + | 0.6728 | 67.28% |
| Eye irritation | + | 0.7344 | 73.44% |
| Skin irritation | + | 0.8472 | 84.72% |
| Skin corrosion | - | 0.8361 | 83.61% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6160 | 61.60% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.9459 | 94.59% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.5853 | 58.53% |
| Acute Oral Toxicity (c) | III | 0.6879 | 68.79% |
| Estrogen receptor binding | - | 0.9581 | 95.81% |
| Androgen receptor binding | - | 0.8608 | 86.08% |
| Thyroid receptor binding | - | 0.9057 | 90.57% |
| Glucocorticoid receptor binding | - | 0.9470 | 94.70% |
| Aromatase binding | - | 0.9045 | 90.45% |
| PPAR gamma | - | 0.9270 | 92.70% |
| Honey bee toxicity | - | 0.9179 | 91.79% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.7712 | 77.12% |
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 | 93.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.56% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.40% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.45% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.42% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.85% | 91.19% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.74% | 97.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.26% | 96.95% |
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 | 13244555 |
| LOTUS | LTS0134890 |
| wikiData | Q104386147 |