2-(2-Methylbut-3-en-2-yl)-4-prop-2-enylphenol
| Internal ID | 4713d884-e752-4fab-8219-da8c6c9dbe88 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | 2-(2-methylbut-3-en-2-yl)-4-prop-2-enylphenol |
| SMILES (Canonical) | CC(C)(C=C)C1=C(C=CC(=C1)CC=C)O |
| SMILES (Isomeric) | CC(C)(C=C)C1=C(C=CC(=C1)CC=C)O |
| InChI | InChI=1S/C14H18O/c1-5-7-11-8-9-13(15)12(10-11)14(3,4)6-2/h5-6,8-10,15H,1-2,7H2,3-4H3 |
| InChI Key | QTIAVMHJHYYHCN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H18O |
| Molecular Weight | 202.29 g/mol |
| Exact Mass | 202.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.7492 | 74.92% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7995 | 79.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8814 | 88.14% |
| OATP1B3 inhibitior | + | 0.9646 | 96.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8074 | 80.74% |
| P-glycoprotein inhibitior | - | 0.9616 | 96.16% |
| P-glycoprotein substrate | - | 0.9130 | 91.30% |
| CYP3A4 substrate | - | 0.6291 | 62.91% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | + | 0.3489 | 34.89% |
| CYP3A4 inhibition | - | 0.5584 | 55.84% |
| CYP2C9 inhibition | - | 0.6353 | 63.53% |
| CYP2C19 inhibition | + | 0.5752 | 57.52% |
| CYP2D6 inhibition | - | 0.8775 | 87.75% |
| CYP1A2 inhibition | + | 0.8047 | 80.47% |
| CYP2C8 inhibition | - | 0.6129 | 61.29% |
| CYP inhibitory promiscuity | + | 0.5289 | 52.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6547 | 65.47% |
| Carcinogenicity (trinary) | Non-required | 0.7617 | 76.17% |
| Eye corrosion | + | 0.9526 | 95.26% |
| Eye irritation | + | 0.9648 | 96.48% |
| Skin irritation | + | 0.7014 | 70.14% |
| Skin corrosion | + | 0.9872 | 98.72% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4696 | 46.96% |
| Micronuclear | - | 0.8341 | 83.41% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | + | 0.9638 | 96.38% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7789 | 77.89% |
| Acute Oral Toxicity (c) | III | 0.7732 | 77.32% |
| Estrogen receptor binding | - | 0.6109 | 61.09% |
| Androgen receptor binding | - | 0.5603 | 56.03% |
| Thyroid receptor binding | - | 0.6725 | 67.25% |
| Glucocorticoid receptor binding | - | 0.7185 | 71.85% |
| Aromatase binding | - | 0.5136 | 51.36% |
| PPAR gamma | - | 0.6838 | 68.38% |
| Honey bee toxicity | - | 0.8905 | 89.05% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 | 95.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.55% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.17% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.78% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.67% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.20% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.28% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.63% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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