2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone
| Internal ID | 8769301a-6c63-4395-ab13-bcbbcf0738c0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones |
| IUPAC Name | 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+ |
| InChI Key | YPBJTTYNKXYYKL-HGJBZHBGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H56O4 |
| Molecular Weight | 576.80 g/mol |
| Exact Mass | 576.41786026 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 11.70 |
| Atomic LogP (AlogP) | 10.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 18 |
| 2-hexaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone |
| 3-demethylubiquinone-6 |
| C05805 |
| CHEBI:28753 |
| DTXSID601343962 |
| Q27103877 |
| 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone |
| 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione |
| 4-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-3,5-diene-1,2-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | - | 0.7437 | 74.37% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8732 | 87.32% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9094 | 90.94% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.6564 | 65.64% |
| BSEP inhibitior | + | 0.9751 | 97.51% |
| P-glycoprotein inhibitior | + | 0.8065 | 80.65% |
| P-glycoprotein substrate | - | 0.8928 | 89.28% |
| CYP3A4 substrate | + | 0.5334 | 53.34% |
| CYP2C9 substrate | - | 0.7938 | 79.38% |
| CYP2D6 substrate | - | 0.8689 | 86.89% |
| CYP3A4 inhibition | - | 0.8067 | 80.67% |
| CYP2C9 inhibition | - | 0.8019 | 80.19% |
| CYP2C19 inhibition | - | 0.6973 | 69.73% |
| CYP2D6 inhibition | - | 0.8407 | 84.07% |
| CYP1A2 inhibition | - | 0.7986 | 79.86% |
| CYP2C8 inhibition | - | 0.8973 | 89.73% |
| CYP inhibitory promiscuity | - | 0.9228 | 92.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7814 | 78.14% |
| Carcinogenicity (trinary) | Non-required | 0.7034 | 70.34% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.9083 | 90.83% |
| Skin irritation | - | 0.6595 | 65.95% |
| Skin corrosion | - | 0.9790 | 97.90% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6983 | 69.83% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5204 | 52.04% |
| skin sensitisation | - | 0.6546 | 65.46% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5719 | 57.19% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6460 | 64.60% |
| Acute Oral Toxicity (c) | III | 0.7647 | 76.47% |
| Estrogen receptor binding | + | 0.7104 | 71.04% |
| Androgen receptor binding | - | 0.5409 | 54.09% |
| Thyroid receptor binding | - | 0.5361 | 53.61% |
| Glucocorticoid receptor binding | + | 0.7230 | 72.30% |
| Aromatase binding | - | 0.5056 | 50.56% |
| PPAR gamma | + | 0.5797 | 57.97% |
| Honey bee toxicity | - | 0.7916 | 79.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 | 94.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.98% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.55% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.85% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.93% | 92.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.26% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.19% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.64% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.12% | 97.21% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.03% | 92.68% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.01% | 99.17% |
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 | 135398717 |
| LOTUS | LTS0093479 |
| wikiData | Q27103877 |