Ubiquinone 7
| Internal ID | 2ffba611-64ad-42b4-8f1c-762d75e8c3de |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones |
| IUPAC Name | 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C |
| SMILES (Isomeric) | CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C |
| InChI | InChI=1S/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+ |
| InChI Key | DBESHHFMIFSNRV-RJYQSXAYSA-N |
| Popularity | 127 references in papers |
| Molecular Formula | C44H66O4 |
| Molecular Weight | 659.00 g/mol |
| Exact Mass | 658.49611058 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 13.80 |
| Atomic LogP (AlogP) | 12.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 22 |
| Ubiquinone 7 |
| Ubiquinone Q7 |
| COQ7 |
| Ubiquinone 35 |
| 303-95-7 |
| UBIQUINONE-7 |
| RRK47DEG6Q |
| 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione |
| CHEBI:46448 |
| DTXSID501318261 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | - | 0.7883 | 78.83% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8577 | 85.77% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9305 | 93.05% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9811 | 98.11% |
| P-glycoprotein inhibitior | + | 0.8351 | 83.51% |
| P-glycoprotein substrate | - | 0.9171 | 91.71% |
| CYP3A4 substrate | - | 0.5066 | 50.66% |
| CYP2C9 substrate | - | 0.7821 | 78.21% |
| CYP2D6 substrate | - | 0.8429 | 84.29% |
| CYP3A4 inhibition | - | 0.8308 | 83.08% |
| CYP2C9 inhibition | - | 0.8028 | 80.28% |
| CYP2C19 inhibition | - | 0.6101 | 61.01% |
| CYP2D6 inhibition | - | 0.8778 | 87.78% |
| CYP1A2 inhibition | - | 0.7625 | 76.25% |
| CYP2C8 inhibition | - | 0.9354 | 93.54% |
| CYP inhibitory promiscuity | - | 0.8407 | 84.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7714 | 77.14% |
| Carcinogenicity (trinary) | Non-required | 0.6448 | 64.48% |
| Eye corrosion | - | 0.9658 | 96.58% |
| Eye irritation | - | 0.9109 | 91.09% |
| Skin irritation | - | 0.6930 | 69.30% |
| Skin corrosion | - | 0.9842 | 98.42% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7885 | 78.85% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5421 | 54.21% |
| skin sensitisation | - | 0.6973 | 69.73% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5830 | 58.30% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5803 | 58.03% |
| Acute Oral Toxicity (c) | III | 0.7807 | 78.07% |
| Estrogen receptor binding | + | 0.7592 | 75.92% |
| Androgen receptor binding | + | 0.5360 | 53.60% |
| Thyroid receptor binding | - | 0.6922 | 69.22% |
| Glucocorticoid receptor binding | + | 0.7325 | 73.25% |
| Aromatase binding | - | 0.6645 | 66.45% |
| PPAR gamma | + | 0.6062 | 60.62% |
| Honey bee toxicity | - | 0.8514 | 85.14% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293235 | P02545 | Prelamin-A/C |
11.2 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.04% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.99% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.64% | 92.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.54% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.56% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.21% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.66% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.32% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.34% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5289540 |
| LOTUS | LTS0164389 |
| wikiData | Q27120651 |