2-(5-Hydroxy-3,7,11,15-tetramethylhexadec-2-enyl)-3-methylnaphthalene-1,4-dione
| Internal ID | 922bb3c6-bf1e-4042-a35e-6bdcb3d2eeb9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin K compounds |
| IUPAC Name | 2-(5-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl)-3-methylnaphthalene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O3/c1-21(2)11-9-12-22(3)13-10-14-23(4)19-26(32)20-24(5)17-18-27-25(6)30(33)28-15-7-8-16-29(28)31(27)34/h7-8,15-17,21-23,26,32H,9-14,18-20H2,1-6H3 |
| InChI Key | XLRBVFNZEPOSHF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O3 |
| Molecular Weight | 466.70 g/mol |
| Exact Mass | 466.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 9.60 |
| Atomic LogP (AlogP) | 8.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5994 | 59.94% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8613 | 86.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | + | 0.9540 | 95.40% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9760 | 97.60% |
| P-glycoprotein inhibitior | + | 0.7078 | 70.78% |
| P-glycoprotein substrate | + | 0.5124 | 51.24% |
| CYP3A4 substrate | + | 0.5949 | 59.49% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7958 | 79.58% |
| CYP3A4 inhibition | + | 0.5477 | 54.77% |
| CYP2C9 inhibition | - | 0.5081 | 50.81% |
| CYP2C19 inhibition | - | 0.5265 | 52.65% |
| CYP2D6 inhibition | - | 0.8623 | 86.23% |
| CYP1A2 inhibition | + | 0.5737 | 57.37% |
| CYP2C8 inhibition | - | 0.8487 | 84.87% |
| CYP inhibitory promiscuity | - | 0.6034 | 60.34% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Non-required | 0.6973 | 69.73% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9565 | 95.65% |
| Skin irritation | - | 0.5867 | 58.67% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.7391 | 73.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7312 | 73.12% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.5421 | 54.21% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7124 | 71.24% |
| Acute Oral Toxicity (c) | III | 0.6288 | 62.88% |
| Estrogen receptor binding | + | 0.7801 | 78.01% |
| Androgen receptor binding | + | 0.5558 | 55.58% |
| Thyroid receptor binding | - | 0.5572 | 55.72% |
| Glucocorticoid receptor binding | + | 0.5737 | 57.37% |
| Aromatase binding | - | 0.4828 | 48.28% |
| PPAR gamma | + | 0.5769 | 57.69% |
| Honey bee toxicity | - | 0.9180 | 91.80% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.44% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.44% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.03% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.50% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.01% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.17% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.33% | 90.71% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 86.61% | 92.51% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.17% | 99.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.10% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.66% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.32% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.79% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.24% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.12% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163014237 |
| LOTUS | LTS0261008 |
| wikiData | Q105330285 |