2-Methyl-6-phytyl-1,4-benzoquinone
| Internal ID | c6e4ce69-2825-49b9-91ae-0325248654da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC1=CC(=O)C=C(C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C |
| SMILES (Isomeric) | CC1=CC(=O)C=C(C1=O)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C |
| InChI | InChI=1S/C27H44O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22H,7-15,17H2,1-6H3/b23-16+/t21-,22-/m1/s1 |
| InChI Key | KUDHDCJQLSZICW-UOFXASEASA-N |
| Popularity | 31 references in papers |
| Molecular Formula | C27H44O2 |
| Molecular Weight | 400.60 g/mol |
| Exact Mass | 400.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 7.79 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| 2-methyl-6-phytyl-1,4-benzoquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.6692 | 66.92% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7497 | 74.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9196 | 91.96% |
| OATP1B3 inhibitior | + | 0.8997 | 89.97% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9478 | 94.78% |
| P-glycoprotein inhibitior | + | 0.5743 | 57.43% |
| P-glycoprotein substrate | - | 0.6943 | 69.43% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7627 | 76.27% |
| CYP2D6 substrate | - | 0.8701 | 87.01% |
| 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 | - | 0.9338 | 93.38% |
| 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 | - | 0.8922 | 89.22% |
| Skin irritation | + | 0.5993 | 59.93% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8588 | 85.88% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | + | 0.8567 | 85.67% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.6053 | 60.53% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8106 | 81.06% |
| Acute Oral Toxicity (c) | III | 0.5759 | 57.59% |
| Estrogen receptor binding | + | 0.5455 | 54.55% |
| Androgen receptor binding | - | 0.5300 | 53.00% |
| Thyroid receptor binding | + | 0.5405 | 54.05% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5097 | 50.97% |
| PPAR gamma | + | 0.6279 | 62.79% |
| Honey bee toxicity | - | 0.9143 | 91.43% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.42% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.48% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.74% | 90.71% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 84.95% | 92.51% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.32% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.58% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.38% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.67% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.63% | 85.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.40% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57525207 |
| LOTUS | LTS0016942 |
| wikiData | Q105146096 |