3-[[2-(2-Hydroxypropan-2-yl)-6-methyl-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-yl]oxy]-5-methylphenol
| Internal ID | 9f03d365-1de3-4aba-8e4c-d14fba034675 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | 3-[[2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-yl]oxy]-5-methylphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O4/c1-14(2)7-8-19-16(4)11-21-20(13-22(28-21)24(5,6)26)23(19)27-18-10-15(3)9-17(25)12-18/h7,9-12,22,25-26H,8,13H2,1-6H3 |
| InChI Key | YOCJJZLDOFUTPJ-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-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-yl]oxy]-5-methylphenol](https://plantaedb.com/storage/docs/compounds/2023/11/ffa767b0-856d-11ee-a473-51cedd099d55.jpg "2D Structure of 3-[[2-(2-Hydroxypropan-2-yl)-6-methyl-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-yl]oxy]-5-methylphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.6038 | 60.38% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7336 | 73.36% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.8510 | 85.10% |
| OATP1B3 inhibitior | + | 0.8715 | 87.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8384 | 83.84% |
| P-glycoprotein inhibitior | + | 0.5929 | 59.29% |
| P-glycoprotein substrate | - | 0.7912 | 79.12% |
| CYP3A4 substrate | + | 0.5939 | 59.39% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | + | 0.3895 | 38.95% |
| CYP3A4 inhibition | - | 0.8417 | 84.17% |
| CYP2C9 inhibition | + | 0.6285 | 62.85% |
| CYP2C19 inhibition | + | 0.7750 | 77.50% |
| CYP2D6 inhibition | - | 0.8036 | 80.36% |
| CYP1A2 inhibition | + | 0.6804 | 68.04% |
| CYP2C8 inhibition | + | 0.6415 | 64.15% |
| CYP inhibitory promiscuity | + | 0.8884 | 88.84% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5503 | 55.03% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.5612 | 56.12% |
| Skin irritation | - | 0.7793 | 77.93% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7891 | 78.91% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5447 | 54.47% |
| skin sensitisation | - | 0.6828 | 68.28% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6905 | 69.05% |
| Acute Oral Toxicity (c) | III | 0.4730 | 47.30% |
| Estrogen receptor binding | + | 0.8314 | 83.14% |
| Androgen receptor binding | + | 0.6751 | 67.51% |
| Thyroid receptor binding | + | 0.7636 | 76.36% |
| Glucocorticoid receptor binding | + | 0.7096 | 70.96% |
| Aromatase binding | + | 0.6685 | 66.85% |
| PPAR gamma | + | 0.9218 | 92.18% |
| Honey bee toxicity | - | 0.7544 | 75.44% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 99.08% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.89% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.92% | 99.15% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 90.77% | 95.78% |
| CHEMBL240 | Q12809 | HERG | 89.76% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.42% | 99.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.16% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.84% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.11% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.92% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.80% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.42% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.28% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.15% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.46% | 98.95% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 83.46% | 83.14% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.35% | 85.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.74% | 90.93% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.17% | 94.80% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.03% | 93.65% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.50% | 80.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.46% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.41% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163063938 |
| LOTUS | LTS0202026 |
| wikiData | Q104201901 |