4-(3-Methyl-2-butenoxy)phenol
| Internal ID | 9bcb5c73-768e-4ca3-958a-e6ae99ef7d10 |
| Taxonomy | Benzenoids > Phenols > 4-alkoxyphenols |
| IUPAC Name | 4-(3-methylbut-2-enoxy)phenol |
| SMILES (Canonical) | CC(=CCOC1=CC=C(C=C1)O)C |
| SMILES (Isomeric) | CC(=CCOC1=CC=C(C=C1)O)C |
| InChI | InChI=1S/C11H14O2/c1-9(2)7-8-13-11-5-3-10(12)4-6-11/h3-7,12H,8H2,1-2H3 |
| InChI Key | QAHFPRYLZONICJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H14O2 |
| Molecular Weight | 178.23 g/mol |
| Exact Mass | 178.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 4-(3-methyl-2-butenoxy)phenol |
| QAHFPRYLZONICJ-UHFFFAOYSA-N |
| 4-(3-Methyl-2-butenyloxy)phenol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9421 | 94.21% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8427 | 84.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8986 | 89.86% |
| OATP1B3 inhibitior | + | 0.9582 | 95.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7456 | 74.56% |
| P-glycoprotein inhibitior | - | 0.9797 | 97.97% |
| P-glycoprotein substrate | - | 0.9538 | 95.38% |
| CYP3A4 substrate | - | 0.5946 | 59.46% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | + | 0.3710 | 37.10% |
| CYP3A4 inhibition | - | 0.6933 | 69.33% |
| CYP2C9 inhibition | - | 0.8551 | 85.51% |
| CYP2C19 inhibition | + | 0.5893 | 58.93% |
| CYP2D6 inhibition | - | 0.8125 | 81.25% |
| CYP1A2 inhibition | + | 0.8302 | 83.02% |
| CYP2C8 inhibition | - | 0.6115 | 61.15% |
| CYP inhibitory promiscuity | + | 0.5734 | 57.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6615 | 66.15% |
| Carcinogenicity (trinary) | Non-required | 0.7166 | 71.66% |
| Eye corrosion | - | 0.9195 | 91.95% |
| Eye irritation | + | 0.9919 | 99.19% |
| Skin irritation | - | 0.5527 | 55.27% |
| Skin corrosion | - | 0.8507 | 85.07% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5565 | 55.65% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.8869 | 88.69% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6482 | 64.82% |
| Acute Oral Toxicity (c) | III | 0.8835 | 88.35% |
| Estrogen receptor binding | + | 0.5293 | 52.93% |
| Androgen receptor binding | + | 0.7306 | 73.06% |
| Thyroid receptor binding | - | 0.6244 | 62.44% |
| Glucocorticoid receptor binding | - | 0.7382 | 73.82% |
| Aromatase binding | + | 0.7330 | 73.30% |
| PPAR gamma | - | 0.5248 | 52.48% |
| Honey bee toxicity | - | 0.9455 | 94.55% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9573 | 95.73% |
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 | 94.55% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.49% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.13% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.38% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.51% | 93.10% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.17% | 98.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.64% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.17% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.51% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.98% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.69% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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