2-(9-Hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
| Internal ID | 66c19d68-c01d-4661-b4a3-699f08615015 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones |
| IUPAC Name | 2-(9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-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)CC(C=C(C)C)O |
| SMILES (Isomeric) | CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CC(C=C(C)C)O |
| InChI | InChI=1S/C24H34O5/c1-15(2)13-19(25)14-17(4)10-8-9-16(3)11-12-20-18(5)21(26)23(28-6)24(29-7)22(20)27/h10-11,13,19,25H,8-9,12,14H2,1-7H3 |
| InChI Key | FGNQCSVHEUANOF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O5 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.6716 | 67.16% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8624 | 86.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9185 | 91.85% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.5814 | 58.14% |
| BSEP inhibitior | + | 0.9529 | 95.29% |
| P-glycoprotein inhibitior | + | 0.7547 | 75.47% |
| P-glycoprotein substrate | - | 0.8018 | 80.18% |
| CYP3A4 substrate | + | 0.5590 | 55.90% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8336 | 83.36% |
| CYP3A4 inhibition | - | 0.7224 | 72.24% |
| CYP2C9 inhibition | - | 0.8875 | 88.75% |
| CYP2C19 inhibition | - | 0.7248 | 72.48% |
| CYP2D6 inhibition | - | 0.8925 | 89.25% |
| CYP1A2 inhibition | - | 0.8794 | 87.94% |
| CYP2C8 inhibition | - | 0.8512 | 85.12% |
| CYP inhibitory promiscuity | - | 0.9652 | 96.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7971 | 79.71% |
| Carcinogenicity (trinary) | Non-required | 0.7316 | 73.16% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.9187 | 91.87% |
| Skin irritation | - | 0.6227 | 62.27% |
| Skin corrosion | - | 0.9788 | 97.88% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8160 | 81.60% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5791 | 57.91% |
| skin sensitisation | - | 0.6977 | 69.77% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5059 | 50.59% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5527 | 55.27% |
| Acute Oral Toxicity (c) | III | 0.6127 | 61.27% |
| Estrogen receptor binding | + | 0.6233 | 62.33% |
| Androgen receptor binding | + | 0.5829 | 58.29% |
| Thyroid receptor binding | - | 0.5074 | 50.74% |
| Glucocorticoid receptor binding | + | 0.5911 | 59.11% |
| Aromatase binding | + | 0.5386 | 53.86% |
| PPAR gamma | + | 0.6752 | 67.52% |
| Honey bee toxicity | - | 0.7895 | 78.95% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9610 | 96.10% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.53% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.17% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.79% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.18% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.70% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.55% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.17% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.83% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.33% | 99.23% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.54% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.77% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.92% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815817 |
| LOTUS | LTS0088552 |
| wikiData | Q103818986 |