Farnesylhydroquinone
| Internal ID | 291160d9-35fb-4157-ac2a-4e5d01a07fe7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-15-21(23)19(5)14-22(20)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ |
| InChI Key | WMICYZWXGIMHIB-VZRGJMDUSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H32O2 |
| Molecular Weight | 328.50 g/mol |
| Exact Mass | 328.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.37 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEMBL3337767 |
| 2-[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl]-5-methylhydroquinone |
| 2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,4-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.6876 | 68.76% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8162 | 81.62% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9350 | 93.50% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7236 | 72.36% |
| P-glycoprotein inhibitior | - | 0.5697 | 56.97% |
| P-glycoprotein substrate | - | 0.9294 | 92.94% |
| CYP3A4 substrate | - | 0.6025 | 60.25% |
| 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 | - | 0.8615 | 86.15% |
| CYP inhibitory promiscuity | + | 0.8054 | 80.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7139 | 71.39% |
| Carcinogenicity (trinary) | Non-required | 0.6806 | 68.06% |
| Eye corrosion | - | 0.9285 | 92.85% |
| Eye irritation | - | 0.6552 | 65.52% |
| 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 | + | 0.8223 | 82.23% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| 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 | - | 0.6654 | 66.54% |
| Acute Oral Toxicity (c) | III | 0.6035 | 60.35% |
| Estrogen receptor binding | + | 0.7013 | 70.13% |
| Androgen receptor binding | - | 0.5890 | 58.90% |
| Thyroid receptor binding | + | 0.7724 | 77.24% |
| Glucocorticoid receptor binding | + | 0.5574 | 55.74% |
| Aromatase binding | + | 0.6217 | 62.17% |
| PPAR gamma | + | 0.8543 | 85.43% |
| Honey bee toxicity | - | 0.9395 | 93.95% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| 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 | 97.36% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.85% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.11% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.51% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.50% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.34% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.95% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.07% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10336643 |
| LOTUS | LTS0030924 |
| wikiData | Q77516861 |