3-[[2-(2-Hydroxypropan-2-yl)-6-methyl-2,3-dihydro-1-benzofuran-4-yl]oxy]-5-methyl-4-(3-methylbut-2-enyl)phenol
| Internal ID | ffd0b1da-a3cd-4d6b-94cc-22059e60dcd9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | 3-[[2-(2-hydroxypropan-2-yl)-6-methyl-2,3-dihydro-1-benzofuran-4-yl]oxy]-5-methyl-4-(3-methylbut-2-enyl)phenol |
| SMILES (Canonical) | CC1=CC2=C(CC(O2)C(C)(C)O)C(=C1)OC3=C(C(=CC(=C3)O)C)CC=C(C)C |
| SMILES (Isomeric) | CC1=CC2=C(CC(O2)C(C)(C)O)C(=C1)OC3=C(C(=CC(=C3)O)C)CC=C(C)C |
| InChI | InChI=1S/C24H30O4/c1-14(2)7-8-18-16(4)11-17(25)12-22(18)27-20-9-15(3)10-21-19(20)13-23(28-21)24(5,6)26/h7,9-12,23,25-26H,8,13H2,1-6H3 |
| InChI Key | WGSLKRAXABBITE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O4 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[[2-(2-Hydroxypropan-2-yl)-6-methyl-2,3-dihydro-1-benzofuran-4-yl]oxy]-5-methyl-4-(3-methylbut-2-enyl)phenol](https://plantaedb.com/storage/docs/compounds/2023/11/0a8b27f0-883d-11ee-81ad-7b17fe65c132.jpg "2D Structure of 3-[[2-(2-Hydroxypropan-2-yl)-6-methyl-2,3-dihydro-1-benzofuran-4-yl]oxy]-5-methyl-4-(3-methylbut-2-enyl)phenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.6701 | 67.01% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6982 | 69.82% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8966 | 89.66% |
| OATP1B3 inhibitior | + | 0.8915 | 89.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9071 | 90.71% |
| P-glycoprotein inhibitior | + | 0.5772 | 57.72% |
| P-glycoprotein substrate | - | 0.6978 | 69.78% |
| CYP3A4 substrate | + | 0.5853 | 58.53% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | + | 0.3895 | 38.95% |
| CYP3A4 inhibition | - | 0.7731 | 77.31% |
| CYP2C9 inhibition | + | 0.7008 | 70.08% |
| CYP2C19 inhibition | + | 0.8009 | 80.09% |
| CYP2D6 inhibition | - | 0.7691 | 76.91% |
| CYP1A2 inhibition | + | 0.7483 | 74.83% |
| CYP2C8 inhibition | + | 0.5901 | 59.01% |
| CYP inhibitory promiscuity | + | 0.9210 | 92.10% |
| UGT catelyzed | - | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5037 | 50.37% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.7171 | 71.71% |
| Skin irritation | - | 0.7705 | 77.05% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7423 | 74.23% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6558 | 65.58% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6467 | 64.67% |
| Acute Oral Toxicity (c) | III | 0.5247 | 52.47% |
| Estrogen receptor binding | + | 0.8728 | 87.28% |
| Androgen receptor binding | + | 0.6254 | 62.54% |
| Thyroid receptor binding | + | 0.8123 | 81.23% |
| Glucocorticoid receptor binding | + | 0.7875 | 78.75% |
| Aromatase binding | + | 0.7258 | 72.58% |
| PPAR gamma | + | 0.9141 | 91.41% |
| Honey bee toxicity | - | 0.7775 | 77.75% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 | 98.46% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.29% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.62% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.33% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.31% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.13% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.71% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.19% | 96.95% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.79% | 95.78% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.65% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.07% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.94% | 94.45% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.73% | 85.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 83.53% | 97.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.41% | 96.90% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.00% | 99.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.35% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162967465 |
| LOTUS | LTS0208065 |
| wikiData | Q104200205 |