2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylbenzene-1,4-diol
| Internal ID | 8cac3ec3-44d2-4e42-9e2b-20acbf4a6f3f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones |
| IUPAC Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylbenzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O2/c1-12(2)6-5-7-13(3)8-9-15-11-16(18)14(4)10-17(15)19/h6,8,10-11,18-19H,5,7,9H2,1-4H3/b13-8+ |
| InChI Key | CCZYVORYHMRRKX-MDWZMJQESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O2 |
| Molecular Weight | 260.40 g/mol |
| Exact Mass | 260.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.64 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylbenzene-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2-2e-37-dimethylocta-26-dienyl-5-methylbenzene-14-diol.jpg "2D Structure of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylbenzene-1,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.7738 | 77.38% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8162 | 81.62% |
| OATP2B1 inhibitior | - | 0.7095 | 70.95% |
| OATP1B1 inhibitior | + | 0.9317 | 93.17% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5225 | 52.25% |
| P-glycoprotein inhibitior | - | 0.8868 | 88.68% |
| P-glycoprotein substrate | - | 0.9391 | 93.91% |
| CYP3A4 substrate | - | 0.6240 | 62.40% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | + | 0.3876 | 38.76% |
| CYP3A4 inhibition | + | 0.6903 | 69.03% |
| CYP2C9 inhibition | + | 0.5278 | 52.78% |
| CYP2C19 inhibition | + | 0.6199 | 61.99% |
| CYP2D6 inhibition | - | 0.7539 | 75.39% |
| CYP1A2 inhibition | + | 0.8353 | 83.53% |
| CYP2C8 inhibition | - | 0.8687 | 86.87% |
| CYP inhibitory promiscuity | + | 0.8054 | 80.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7139 | 71.39% |
| Carcinogenicity (trinary) | Non-required | 0.6806 | 68.06% |
| Eye corrosion | - | 0.9285 | 92.85% |
| Eye irritation | - | 0.4789 | 47.89% |
| Skin irritation | - | 0.6375 | 63.75% |
| Skin corrosion | - | 0.7649 | 76.49% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3934 | 39.34% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.7793 | 77.93% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6721 | 67.21% |
| Acute Oral Toxicity (c) | III | 0.6035 | 60.35% |
| Estrogen receptor binding | + | 0.6781 | 67.81% |
| Androgen receptor binding | - | 0.6239 | 62.39% |
| Thyroid receptor binding | + | 0.5935 | 59.35% |
| Glucocorticoid receptor binding | + | 0.6173 | 61.73% |
| Aromatase binding | + | 0.5728 | 57.28% |
| PPAR gamma | + | 0.8794 | 87.94% |
| Honey bee toxicity | - | 0.9474 | 94.74% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| 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 | 97.63% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.90% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.81% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.54% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.34% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.23% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.97% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.89% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 154698522 |
| LOTUS | LTS0251963 |
| wikiData | Q104953999 |