2,3-Dimethoxy-5-methyl-6-(3,7,11,15-tetramethylheptadec-16-enyl)benzene-1,4-diol;2,6,10-trimethylundecane
| Internal ID | 032cc16c-3dcd-474d-ba5f-f13f787ae863 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones > Ubiquinols |
| IUPAC Name | 2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylheptadec-16-enyl)benzene-1,4-diol;2,6,10-trimethylundecane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O4.C14H30/c1-9-21(2)13-10-14-22(3)15-11-16-23(4)17-12-18-24(5)19-20-26-25(6)27(31)29(33-7)30(34-8)28(26)32;1-12(2)8-6-10-14(5)11-7-9-13(3)4/h9,21-24,31-32H,1,10-20H2,2-8H3;12-14H,6-11H2,1-5H3 |
| InChI Key | YRFIBRQLRGGKBD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H82O4 |
| Molecular Weight | 675.10 g/mol |
| Exact Mass | 674.62131109 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 13.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | - | 0.6707 | 67.07% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8381 | 83.81% |
| OATP2B1 inhibitior | - | 0.5678 | 56.78% |
| OATP1B1 inhibitior | + | 0.8551 | 85.51% |
| OATP1B3 inhibitior | + | 0.9033 | 90.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7327 | 73.27% |
| P-glycoprotein inhibitior | - | 0.4292 | 42.92% |
| P-glycoprotein substrate | - | 0.6243 | 62.43% |
| CYP3A4 substrate | + | 0.5609 | 56.09% |
| CYP2C9 substrate | + | 0.5981 | 59.81% |
| CYP2D6 substrate | + | 0.4184 | 41.84% |
| CYP3A4 inhibition | + | 0.6607 | 66.07% |
| CYP2C9 inhibition | - | 0.5683 | 56.83% |
| CYP2C19 inhibition | + | 0.5686 | 56.86% |
| CYP2D6 inhibition | - | 0.7945 | 79.45% |
| CYP1A2 inhibition | + | 0.6559 | 65.59% |
| CYP2C8 inhibition | - | 0.6502 | 65.02% |
| CYP inhibitory promiscuity | - | 0.6637 | 66.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7114 | 71.14% |
| Carcinogenicity (trinary) | Non-required | 0.7261 | 72.61% |
| Eye corrosion | - | 0.9652 | 96.52% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7081 | 70.81% |
| Skin corrosion | - | 0.8783 | 87.83% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7736 | 77.36% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6190 | 61.90% |
| skin sensitisation | - | 0.6097 | 60.97% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.9324 | 93.24% |
| Acute Oral Toxicity (c) | III | 0.6807 | 68.07% |
| Estrogen receptor binding | + | 0.6706 | 67.06% |
| Androgen receptor binding | + | 0.5246 | 52.46% |
| Thyroid receptor binding | + | 0.5147 | 51.47% |
| Glucocorticoid receptor binding | + | 0.5973 | 59.73% |
| Aromatase binding | + | 0.5525 | 55.25% |
| PPAR gamma | + | 0.5583 | 55.83% |
| Honey bee toxicity | - | 0.9123 | 91.23% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.95% | 91.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.12% | 93.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.99% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.64% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.45% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.43% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.49% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.55% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.88% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.32% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.76% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.29% | 94.75% |
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