4-(2-Hydroxy-3-methylbut-3-enyl)-3-(3-hydroxy-5-methylphenoxy)-5-methylphenol
| Internal ID | 8ccc4ee7-7e26-4922-ae1b-1bd4b5f0ea71 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 4-(2-hydroxy-3-methylbut-3-enyl)-3-(3-hydroxy-5-methylphenoxy)-5-methylphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22O4/c1-11(2)18(22)10-17-13(4)7-15(21)9-19(17)23-16-6-12(3)5-14(20)8-16/h5-9,18,20-22H,1,10H2,2-4H3 |
| InChI Key | SKXVCTLIOWWNHM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O4 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.6172 | 61.72% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7562 | 75.62% |
| OATP2B1 inhibitior | - | 0.7101 | 71.01% |
| OATP1B1 inhibitior | + | 0.8810 | 88.10% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7489 | 74.89% |
| P-glycoprotein inhibitior | - | 0.7939 | 79.39% |
| P-glycoprotein substrate | - | 0.8608 | 86.08% |
| CYP3A4 substrate | + | 0.5082 | 50.82% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | + | 0.3599 | 35.99% |
| CYP3A4 inhibition | + | 0.6279 | 62.79% |
| CYP2C9 inhibition | - | 0.5912 | 59.12% |
| CYP2C19 inhibition | + | 0.8449 | 84.49% |
| CYP2D6 inhibition | - | 0.7041 | 70.41% |
| CYP1A2 inhibition | + | 0.7690 | 76.90% |
| CYP2C8 inhibition | + | 0.4763 | 47.63% |
| CYP inhibitory promiscuity | + | 0.8192 | 81.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7213 | 72.13% |
| Carcinogenicity (trinary) | Non-required | 0.7162 | 71.62% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | + | 0.5828 | 58.28% |
| Skin irritation | - | 0.8267 | 82.67% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7049 | 70.49% |
| Micronuclear | - | 0.5082 | 50.82% |
| Hepatotoxicity | + | 0.5192 | 51.92% |
| skin sensitisation | + | 0.4879 | 48.79% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7232 | 72.32% |
| Estrogen receptor binding | + | 0.5426 | 54.26% |
| Androgen receptor binding | - | 0.5371 | 53.71% |
| Thyroid receptor binding | + | 0.7052 | 70.52% |
| Glucocorticoid receptor binding | + | 0.7013 | 70.13% |
| Aromatase binding | + | 0.5937 | 59.37% |
| PPAR gamma | + | 0.8235 | 82.35% |
| Honey bee toxicity | - | 0.6144 | 61.44% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.11% | 91.11% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 91.74% | 92.68% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.40% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.16% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.70% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.63% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.60% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.40% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.65% | 96.09% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.35% | 93.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.92% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.75% | 94.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.18% | 93.18% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.02% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.96% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.81% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.11% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163063939 |
| LOTUS | LTS0151313 |
| wikiData | Q104197399 |