(4E,6E)-2,4,6-trimethylocta-4,6-dien-3-one
| Internal ID | 747faae4-8928-4438-a5d2-865d46be0278 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
| IUPAC Name | (4E,6E)-2,4,6-trimethylocta-4,6-dien-3-one |
| SMILES (Canonical) | CC=C(C)C=C(C)C(=O)C(C)C |
| SMILES (Isomeric) | C/C=C(\C)/C=C(\C)/C(=O)C(C)C |
| InChI | InChI=1S/C11H18O/c1-6-9(4)7-10(5)11(12)8(2)3/h6-8H,1-5H3/b9-6+,10-7+ |
| InChI Key | OLHSYGLZSVKPQQ-KZZDLZNXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H18O |
| Molecular Weight | 166.26 g/mol |
| Exact Mass | 166.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| RefChem:69509 |
| CHEBI:225302 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.8137 | 81.37% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4824 | 48.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9284 | 92.84% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7338 | 73.38% |
| P-glycoprotein inhibitior | - | 0.9727 | 97.27% |
| P-glycoprotein substrate | - | 0.9655 | 96.55% |
| CYP3A4 substrate | - | 0.6663 | 66.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| CYP3A4 inhibition | - | 0.9546 | 95.46% |
| CYP2C9 inhibition | - | 0.8991 | 89.91% |
| CYP2C19 inhibition | - | 0.8431 | 84.31% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.8181 | 81.81% |
| CYP2C8 inhibition | - | 0.9928 | 99.28% |
| CYP inhibitory promiscuity | - | 0.6440 | 64.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5983 | 59.83% |
| Carcinogenicity (trinary) | Non-required | 0.5338 | 53.38% |
| Eye corrosion | + | 0.9565 | 95.65% |
| Eye irritation | + | 0.7818 | 78.18% |
| Skin irritation | + | 0.8622 | 86.22% |
| Skin corrosion | + | 0.6706 | 67.06% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4840 | 48.40% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.7551 | 75.51% |
| skin sensitisation | + | 0.9333 | 93.33% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5607 | 56.07% |
| Acute Oral Toxicity (c) | III | 0.8148 | 81.48% |
| Estrogen receptor binding | - | 0.9496 | 94.96% |
| Androgen receptor binding | - | 0.7824 | 78.24% |
| Thyroid receptor binding | - | 0.8586 | 85.86% |
| Glucocorticoid receptor binding | - | 0.8997 | 89.97% |
| Aromatase binding | - | 0.8817 | 88.17% |
| PPAR gamma | - | 0.9101 | 91.01% |
| Honey bee toxicity | - | 0.8825 | 88.25% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.3998 | 39.98% |
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 | 88.28% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.87% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.32% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.54% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.95% | 94.45% |
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 | 16080325 |
| LOTUS | LTS0118481 |
| wikiData | Q77625021 |