2,6-Diprenyl-4-vinylphenol
| Internal ID | b770d964-5e8e-49b3-999d-fca350c0ca35 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | 4-ethenyl-2,6-bis(3-methylbut-2-enyl)phenol |
| SMILES (Canonical) | CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C=C)C |
| SMILES (Isomeric) | CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C=C)C |
| InChI | InChI=1S/C18H24O/c1-6-15-11-16(9-7-13(2)3)18(19)17(12-15)10-8-14(4)5/h6-8,11-12,19H,1,9-10H2,2-5H3 |
| InChI Key | KYRCGTTZJGLEPD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H24O |
| Molecular Weight | 256.40 g/mol |
| Exact Mass | 256.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.05 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 4-ethenyl-2,6-bis(3-methylbut-2-enyl)phenol |
| SCHEMBL2492351 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8295 | 82.95% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7356 | 73.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8495 | 84.95% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6057 | 60.57% |
| P-glycoprotein inhibitior | - | 0.8505 | 85.05% |
| P-glycoprotein substrate | - | 0.9499 | 94.99% |
| CYP3A4 substrate | - | 0.6688 | 66.88% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.3521 | 35.21% |
| CYP3A4 inhibition | - | 0.6490 | 64.90% |
| CYP2C9 inhibition | - | 0.5897 | 58.97% |
| CYP2C19 inhibition | + | 0.6225 | 62.25% |
| CYP2D6 inhibition | - | 0.8437 | 84.37% |
| CYP1A2 inhibition | + | 0.6705 | 67.05% |
| CYP2C8 inhibition | - | 0.9069 | 90.69% |
| CYP inhibitory promiscuity | + | 0.6954 | 69.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6650 | 66.50% |
| Carcinogenicity (trinary) | Non-required | 0.7684 | 76.84% |
| Eye corrosion | - | 0.5746 | 57.46% |
| Eye irritation | + | 0.9823 | 98.23% |
| Skin irritation | - | 0.5205 | 52.05% |
| Skin corrosion | + | 0.7420 | 74.20% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5832 | 58.32% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | + | 0.8869 | 88.69% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7006 | 70.06% |
| Acute Oral Toxicity (c) | III | 0.7605 | 76.05% |
| Estrogen receptor binding | + | 0.7760 | 77.60% |
| Androgen receptor binding | + | 0.5553 | 55.53% |
| Thyroid receptor binding | + | 0.6891 | 68.91% |
| Glucocorticoid receptor binding | + | 0.6384 | 63.84% |
| Aromatase binding | + | 0.7456 | 74.56% |
| PPAR gamma | + | 0.9138 | 91.38% |
| Honey bee toxicity | - | 0.9304 | 93.04% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.29% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.16% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.11% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.55% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.33% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.46% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.71% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.11% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.01% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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