3-Tricosyl-2-methyl-5-methoxy-1,4-benzoquinone
| Internal ID | d1bc3226-d581-4843-a992-4f9d8478c605 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 5-methoxy-2-methyl-3-tricosylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)C |
| InChI | InChI=1S/C31H54O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-27(2)29(32)26-30(34-3)31(28)33/h26H,4-25H2,1-3H3 |
| InChI Key | UNKDWSVCPQACOR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H54O3 |
| Molecular Weight | 474.80 g/mol |
| Exact Mass | 474.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 12.80 |
| Atomic LogP (AlogP) | 9.59 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | - | 0.5776 | 57.76% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8119 | 81.19% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.9324 | 93.24% |
| OATP1B3 inhibitior | + | 0.9712 | 97.12% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8144 | 81.44% |
| P-glycoprotein inhibitior | - | 0.4663 | 46.63% |
| P-glycoprotein substrate | - | 0.8119 | 81.19% |
| CYP3A4 substrate | - | 0.5180 | 51.80% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | - | 0.8653 | 86.53% |
| CYP3A4 inhibition | - | 0.8599 | 85.99% |
| CYP2C9 inhibition | - | 0.8685 | 86.85% |
| CYP2C19 inhibition | - | 0.5339 | 53.39% |
| CYP2D6 inhibition | - | 0.8385 | 83.85% |
| CYP1A2 inhibition | - | 0.7088 | 70.88% |
| CYP2C8 inhibition | - | 0.7327 | 73.27% |
| CYP inhibitory promiscuity | - | 0.7385 | 73.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7986 | 79.86% |
| Carcinogenicity (trinary) | Non-required | 0.5669 | 56.69% |
| Eye corrosion | - | 0.9529 | 95.29% |
| Eye irritation | - | 0.5383 | 53.83% |
| Skin irritation | - | 0.6658 | 66.58% |
| Skin corrosion | - | 0.9767 | 97.67% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6023 | 60.23% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5465 | 54.65% |
| skin sensitisation | - | 0.6835 | 68.35% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5497 | 54.97% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6793 | 67.93% |
| Acute Oral Toxicity (c) | III | 0.7056 | 70.56% |
| Estrogen receptor binding | + | 0.5311 | 53.11% |
| Androgen receptor binding | + | 0.7808 | 78.08% |
| Thyroid receptor binding | - | 0.6163 | 61.63% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7050 | 70.50% |
| PPAR gamma | + | 0.5494 | 54.94% |
| Honey bee toxicity | - | 0.9743 | 97.43% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7105 | 71.05% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 |
|---|---|---|---|---|
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.41% | 85.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.80% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.55% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.81% | 92.08% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.45% | 93.31% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 91.74% | 92.68% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.99% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.03% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.24% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.31% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.74% | 96.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.88% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.08% | 91.11% |
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| PubChem | 12127884 |
| LOTUS | LTS0044086 |
| wikiData | Q105276011 |