3-Methoxy-5-propylphenol
| Internal ID | 11d5393d-6fa8-4a45-8ebf-b2bb48b5a872 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 3-methoxy-5-propylphenol |
| SMILES (Canonical) | CCCC1=CC(=CC(=C1)OC)O |
| SMILES (Isomeric) | CCCC1=CC(=CC(=C1)OC)O |
| InChI | InChI=1S/C10H14O2/c1-3-4-8-5-9(11)7-10(6-8)12-2/h5-7,11H,3-4H2,1-2H3 |
| InChI Key | ILWXLUGUJRYVST-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H14O2 |
| Molecular Weight | 166.22 g/mol |
| Exact Mass | 166.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| Phenol, 3-methoxy-5-propyl- |
| 55136-70-4 |
| Divarine monomethyl ether |
| 3-methoxy-5-propyl-phenol |
| SCHEMBL9773883 |
| DTXSID30576465 |
| ILWXLUGUJRYVST-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.9470 | 94.70% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7958 | 79.58% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8748 | 87.48% |
| OATP1B3 inhibitior | + | 0.9621 | 96.21% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8967 | 89.67% |
| P-glycoprotein inhibitior | - | 0.9741 | 97.41% |
| P-glycoprotein substrate | - | 0.8243 | 82.43% |
| CYP3A4 substrate | - | 0.6344 | 63.44% |
| CYP2C9 substrate | - | 0.5890 | 58.90% |
| CYP2D6 substrate | + | 0.4683 | 46.83% |
| CYP3A4 inhibition | - | 0.8710 | 87.10% |
| CYP2C9 inhibition | - | 0.8736 | 87.36% |
| CYP2C19 inhibition | + | 0.5290 | 52.90% |
| CYP2D6 inhibition | - | 0.8216 | 82.16% |
| CYP1A2 inhibition | + | 0.7030 | 70.30% |
| CYP2C8 inhibition | + | 0.5056 | 50.56% |
| CYP inhibitory promiscuity | - | 0.6294 | 62.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6332 | 63.32% |
| Carcinogenicity (trinary) | Non-required | 0.6096 | 60.96% |
| Eye corrosion | + | 0.6094 | 60.94% |
| Eye irritation | + | 0.9598 | 95.98% |
| Skin irritation | + | 0.5209 | 52.09% |
| Skin corrosion | - | 0.5902 | 59.02% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3598 | 35.98% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | + | 0.7429 | 74.29% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5275 | 52.75% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6205 | 62.05% |
| Acute Oral Toxicity (c) | III | 0.7559 | 75.59% |
| Estrogen receptor binding | - | 0.8821 | 88.21% |
| Androgen receptor binding | - | 0.5860 | 58.60% |
| Thyroid receptor binding | - | 0.7970 | 79.70% |
| Glucocorticoid receptor binding | - | 0.8537 | 85.37% |
| Aromatase binding | - | 0.8982 | 89.82% |
| PPAR gamma | - | 0.8507 | 85.07% |
| Honey bee toxicity | - | 0.9453 | 94.53% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5768 | 57.68% |
| Fish aquatic toxicity | + | 0.6439 | 64.39% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.26% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.87% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.12% | 99.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 91.01% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.27% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.74% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.43% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.56% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.54% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.42% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.10% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15660282 |
| LOTUS | LTS0166563 |
| wikiData | Q105248958 |