Tocopherol Impurity 64
| Internal ID | 81e59659-b420-499f-9198-753a664b7574 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2,3,5-trimethyl-6-(3,7,11,15-tetramethylhexadecyl)cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-27-26(8)28(30)24(6)25(7)29(27)31/h20-23H,9-19H2,1-8H3 |
| InChI Key | PXMRUFUVYOGJJN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H50O2 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 10.60 |
| Atomic LogP (AlogP) | 8.65 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| 2,5,6-trimethyl-3-(3,7,11,15-tetramethylhexadecyl)-1,4-benzoquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.5837 | 58.37% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7497 | 74.97% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9620 | 96.20% |
| OATP1B3 inhibitior | + | 0.8997 | 89.97% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8484 | 84.84% |
| P-glycoprotein inhibitior | - | 0.4820 | 48.20% |
| P-glycoprotein substrate | - | 0.8233 | 82.33% |
| CYP3A4 substrate | - | 0.5395 | 53.95% |
| CYP2C9 substrate | - | 0.7707 | 77.07% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | - | 0.9101 | 91.01% |
| CYP2C9 inhibition | - | 0.6945 | 69.45% |
| CYP2C19 inhibition | - | 0.6987 | 69.87% |
| CYP2D6 inhibition | - | 0.8932 | 89.32% |
| CYP1A2 inhibition | - | 0.5676 | 56.76% |
| CYP2C8 inhibition | - | 0.9808 | 98.08% |
| CYP inhibitory promiscuity | - | 0.7179 | 71.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6061 | 60.61% |
| Eye corrosion | - | 0.8994 | 89.94% |
| Eye irritation | - | 0.7659 | 76.59% |
| Skin irritation | + | 0.5993 | 59.93% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8129 | 81.29% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.8567 | 85.67% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6053 | 60.53% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4761 | 47.61% |
| Acute Oral Toxicity (c) | III | 0.5759 | 57.59% |
| Estrogen receptor binding | + | 0.5478 | 54.78% |
| Androgen receptor binding | + | 0.6307 | 63.07% |
| Thyroid receptor binding | + | 0.5159 | 51.59% |
| Glucocorticoid receptor binding | + | 0.5375 | 53.75% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5206 | 52.06% |
| Honey bee toxicity | - | 0.9504 | 95.04% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5952 | 59.52% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 |
|---|---|---|---|---|
| CHEMBL1907 | P15144 | Aminopeptidase N | 95.44% | 93.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.33% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.27% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.33% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.18% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.12% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.46% | 96.47% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.75% | 85.94% |
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 | 15985020 |
| LOTUS | LTS0174822 |
| wikiData | Q105216268 |