2-(3-Methyl-2-buten-1-yl)-4-methoxyethyl-phenol
| Internal ID | 13e8ba87-fa67-449a-aa2c-7ebe9db914ff |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | 4-(1-methoxyethyl)-2-(3-methylbut-2-enyl)phenol |
| SMILES (Canonical) | CC(C1=CC(=C(C=C1)O)CC=C(C)C)OC |
| SMILES (Isomeric) | CC(C1=CC(=C(C=C1)O)CC=C(C)C)OC |
| InChI | InChI=1S/C14H20O2/c1-10(2)5-6-13-9-12(11(3)16-4)7-8-14(13)15/h5,7-9,11,15H,6H2,1-4H3 |
| InChI Key | JCQQBIJQJDCOAB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H20O2 |
| Molecular Weight | 220.31 g/mol |
| Exact Mass | 220.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8591 | 85.91% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8033 | 80.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8436 | 84.36% |
| P-glycoprotein inhibitior | - | 0.9613 | 96.13% |
| P-glycoprotein substrate | - | 0.8561 | 85.61% |
| CYP3A4 substrate | - | 0.6596 | 65.96% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | + | 0.3667 | 36.67% |
| CYP3A4 inhibition | - | 0.7413 | 74.13% |
| CYP2C9 inhibition | - | 0.7332 | 73.32% |
| CYP2C19 inhibition | + | 0.6343 | 63.43% |
| CYP2D6 inhibition | - | 0.8074 | 80.74% |
| CYP1A2 inhibition | + | 0.6165 | 61.65% |
| CYP2C8 inhibition | - | 0.9679 | 96.79% |
| CYP inhibitory promiscuity | + | 0.7288 | 72.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6926 | 69.26% |
| Carcinogenicity (trinary) | Non-required | 0.7136 | 71.36% |
| Eye corrosion | - | 0.8762 | 87.62% |
| Eye irritation | + | 0.6785 | 67.85% |
| Skin irritation | - | 0.5522 | 55.22% |
| Skin corrosion | - | 0.8122 | 81.22% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6960 | 69.60% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5901 | 59.01% |
| skin sensitisation | + | 0.7885 | 78.85% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6258 | 62.58% |
| Acute Oral Toxicity (c) | III | 0.8241 | 82.41% |
| Estrogen receptor binding | + | 0.6265 | 62.65% |
| Androgen receptor binding | - | 0.4892 | 48.92% |
| Thyroid receptor binding | - | 0.5801 | 58.01% |
| Glucocorticoid receptor binding | - | 0.7823 | 78.23% |
| Aromatase binding | - | 0.5200 | 52.00% |
| PPAR gamma | - | 0.7042 | 70.42% |
| Honey bee toxicity | - | 0.8277 | 82.77% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9755 | 97.55% |
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 | 98.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.53% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.32% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.57% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.34% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.74% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.11% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.17% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.57% | 99.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.53% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.25% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584879 |
| LOTUS | LTS0222524 |
| wikiData | Q77377407 |