2,4-Bis(3-methylbut-2-en-1-yl)phenol
| Internal ID | fe7674fd-cf81-45f5-8dd2-64f75e61e0ae |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | 2,4-bis(3-methylbut-2-enyl)phenol |
| SMILES (Canonical) | CC(=CCC1=CC(=C(C=C1)O)CC=C(C)C)C |
| SMILES (Isomeric) | CC(=CCC1=CC(=C(C=C1)O)CC=C(C)C)C |
| InChI | InChI=1S/C16H22O/c1-12(2)5-7-14-8-10-16(17)15(11-14)9-6-13(3)4/h5-6,8,10-11,17H,7,9H2,1-4H3 |
| InChI Key | HNWKIEJMMGOJSP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H22O |
| Molecular Weight | 230.34 g/mol |
| Exact Mass | 230.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 55824-31-2 |
| DTXSID60502974 |
| RefChem:82217 |
| DTXCID50453784 |
| SCHEMBL5167357 |
| 2,4-bis(3-methyl-2-butenyl)phenol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8363 | 83.63% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7523 | 75.23% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9530 | 95.30% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7352 | 73.52% |
| P-glycoprotein inhibitior | - | 0.9454 | 94.54% |
| P-glycoprotein substrate | - | 0.9237 | 92.37% |
| CYP3A4 substrate | - | 0.7186 | 71.86% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | + | 0.3876 | 38.76% |
| CYP3A4 inhibition | - | 0.7158 | 71.58% |
| CYP2C9 inhibition | - | 0.5331 | 53.31% |
| CYP2C19 inhibition | + | 0.6317 | 63.17% |
| CYP2D6 inhibition | - | 0.8281 | 82.81% |
| CYP1A2 inhibition | + | 0.7130 | 71.30% |
| CYP2C8 inhibition | - | 0.8988 | 89.88% |
| CYP inhibitory promiscuity | + | 0.7459 | 74.59% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6650 | 66.50% |
| Carcinogenicity (trinary) | Non-required | 0.7514 | 75.14% |
| Eye corrosion | - | 0.5791 | 57.91% |
| Eye irritation | + | 0.9648 | 96.48% |
| Skin irritation | + | 0.5200 | 52.00% |
| Skin corrosion | + | 0.7519 | 75.19% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4336 | 43.36% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.9099 | 90.99% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6823 | 68.23% |
| Acute Oral Toxicity (c) | III | 0.7328 | 73.28% |
| Estrogen receptor binding | + | 0.7349 | 73.49% |
| Androgen receptor binding | - | 0.4915 | 49.15% |
| Thyroid receptor binding | + | 0.5581 | 55.81% |
| Glucocorticoid receptor binding | + | 0.6057 | 60.57% |
| Aromatase binding | + | 0.6453 | 64.53% |
| PPAR gamma | + | 0.7921 | 79.21% |
| Honey bee toxicity | - | 0.9294 | 92.94% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 | 97.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.33% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 91.16% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.08% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.45% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.41% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.55% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.84% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.05% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.93% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12571256 |
| LOTUS | LTS0095270 |
| wikiData | Q82356425 |