4,6,8,10-Tetramethyl-12-phenyldodeca-3,6,8,11-tetraene-2,5-dione
| Internal ID | 06a00d38-4fd5-4ffd-8529-09d439344f9a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | 4,6,8,10-tetramethyl-12-phenyldodeca-3,6,8,11-tetraene-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O2/c1-16(11-12-21-9-7-6-8-10-21)13-17(2)14-18(3)22(24)19(4)15-20(5)23/h6-16H,1-5H3 |
| InChI Key | XTZUPPOKVRWRIX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O2 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.33 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7811 | 78.11% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7685 | 76.85% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9078 | 90.78% |
| OATP1B3 inhibitior | + | 0.9632 | 96.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9417 | 94.17% |
| P-glycoprotein inhibitior | + | 0.6783 | 67.83% |
| P-glycoprotein substrate | - | 0.8890 | 88.90% |
| CYP3A4 substrate | - | 0.5684 | 56.84% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | - | 0.7529 | 75.29% |
| CYP2C9 inhibition | - | 0.7463 | 74.63% |
| CYP2C19 inhibition | - | 0.6368 | 63.68% |
| CYP2D6 inhibition | - | 0.8624 | 86.24% |
| CYP1A2 inhibition | - | 0.7326 | 73.26% |
| CYP2C8 inhibition | - | 0.7863 | 78.63% |
| CYP inhibitory promiscuity | + | 0.5206 | 52.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5098 | 50.98% |
| Carcinogenicity (trinary) | Non-required | 0.6257 | 62.57% |
| Eye corrosion | + | 0.5255 | 52.55% |
| Eye irritation | - | 0.9166 | 91.66% |
| Skin irritation | + | 0.8128 | 81.28% |
| Skin corrosion | - | 0.8481 | 84.81% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8660 | 86.60% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6064 | 60.64% |
| skin sensitisation | + | 0.9714 | 97.14% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7223 | 72.23% |
| Acute Oral Toxicity (c) | III | 0.7611 | 76.11% |
| Estrogen receptor binding | + | 0.8597 | 85.97% |
| Androgen receptor binding | + | 0.7711 | 77.11% |
| Thyroid receptor binding | - | 0.5227 | 52.27% |
| Glucocorticoid receptor binding | - | 0.5134 | 51.34% |
| Aromatase binding | + | 0.7704 | 77.04% |
| PPAR gamma | + | 0.5933 | 59.33% |
| Honey bee toxicity | - | 0.9155 | 91.55% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9155 | 91.55% |
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 | 96.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.01% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.96% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.27% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.71% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.57% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.40% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.79% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.74% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.14% | 94.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.11% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.58% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.36% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.55% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.15% | 100.00% |
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 | 75244256 |
| LOTUS | LTS0230766 |
| wikiData | Q105342017 |