3-Hexyl-5-methoxyphenol
| Internal ID | 13f99e96-1856-44b3-b2f6-d3c8467cc44b |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 3-hexyl-5-methoxyphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O2/c1-3-4-5-6-7-11-8-12(14)10-13(9-11)15-2/h8-10,14H,3-7H2,1-2H3 |
| InChI Key | AQGNMKRJQKGKIK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H20O2 |
| Molecular Weight | 208.30 g/mol |
| Exact Mass | 208.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 3-HEXYL-5-METHOXYPHENOL |
| 88640-68-0 |
| SCHEMBL17509777 |
| DTXSID60749266 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.9752 | 97.52% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7409 | 74.09% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.8319 | 83.19% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7742 | 77.42% |
| P-glycoprotein inhibitior | - | 0.9472 | 94.72% |
| P-glycoprotein substrate | - | 0.6992 | 69.92% |
| CYP3A4 substrate | - | 0.5424 | 54.24% |
| CYP2C9 substrate | - | 0.5890 | 58.90% |
| CYP2D6 substrate | + | 0.4683 | 46.83% |
| CYP3A4 inhibition | - | 0.6849 | 68.49% |
| CYP2C9 inhibition | - | 0.8262 | 82.62% |
| CYP2C19 inhibition | + | 0.5296 | 52.96% |
| CYP2D6 inhibition | - | 0.7905 | 79.05% |
| CYP1A2 inhibition | + | 0.6818 | 68.18% |
| CYP2C8 inhibition | + | 0.6839 | 68.39% |
| CYP inhibitory promiscuity | - | 0.6031 | 60.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6732 | 67.32% |
| Carcinogenicity (trinary) | Non-required | 0.6897 | 68.97% |
| Eye corrosion | - | 0.5990 | 59.90% |
| Eye irritation | + | 0.7861 | 78.61% |
| Skin irritation | + | 0.5265 | 52.65% |
| Skin corrosion | - | 0.5851 | 58.51% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3592 | 35.92% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6300 | 63.00% |
| skin sensitisation | + | 0.6973 | 69.73% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.5069 | 50.69% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5900 | 59.00% |
| Acute Oral Toxicity (c) | III | 0.8388 | 83.88% |
| Estrogen receptor binding | + | 0.5387 | 53.87% |
| Androgen receptor binding | + | 0.6400 | 64.00% |
| Thyroid receptor binding | - | 0.4893 | 48.93% |
| Glucocorticoid receptor binding | - | 0.6524 | 65.24% |
| Aromatase binding | - | 0.6283 | 62.83% |
| PPAR gamma | + | 0.5800 | 58.00% |
| Honey bee toxicity | - | 0.9715 | 97.15% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9643 | 96.43% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 97.72% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.00% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.41% | 99.17% |
| CHEMBL240 | Q12809 | HERG | 95.31% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 93.45% | 92.68% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.05% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.38% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.48% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.27% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.83% | 96.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.83% | 93.31% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.46% | 87.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.87% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.24% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.82% | 91.71% |
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 | 71319233 |
| LOTUS | LTS0271570 |
| wikiData | Q77377309 |