1-(4-(3-(Hydroxymethyl)-5-methoxyphenoxy)-2-methoxy-6-methylphenyl)-3-methylbut-3-en-2-one
| Internal ID | ee128b9c-6cc8-40bd-b8d1-d2140c618335 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 1-[4-[3-(hydroxymethyl)-5-methoxyphenoxy]-2-methoxy-6-methylphenyl]-3-methylbut-3-en-2-one |
| SMILES (Canonical) | CC1=CC(=CC(=C1CC(=O)C(=C)C)OC)OC2=CC(=CC(=C2)OC)CO |
| SMILES (Isomeric) | CC1=CC(=CC(=C1CC(=O)C(=C)C)OC)OC2=CC(=CC(=C2)OC)CO |
| InChI | InChI=1S/C21H24O5/c1-13(2)20(23)11-19-14(3)6-17(10-21(19)25-5)26-18-8-15(12-22)7-16(9-18)24-4/h6-10,22H,1,11-12H2,2-5H3 |
| InChI Key | UXDMXGLHULCCFY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H24O5 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.7733 | 77.33% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8425 | 84.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8702 | 87.02% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8613 | 86.13% |
| P-glycoprotein inhibitior | - | 0.4316 | 43.16% |
| P-glycoprotein substrate | - | 0.8451 | 84.51% |
| CYP3A4 substrate | + | 0.5308 | 53.08% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.7730 | 77.30% |
| CYP3A4 inhibition | + | 0.7047 | 70.47% |
| CYP2C9 inhibition | - | 0.8236 | 82.36% |
| CYP2C19 inhibition | + | 0.7900 | 79.00% |
| CYP2D6 inhibition | - | 0.8791 | 87.91% |
| CYP1A2 inhibition | + | 0.7274 | 72.74% |
| CYP2C8 inhibition | + | 0.5439 | 54.39% |
| CYP inhibitory promiscuity | + | 0.6698 | 66.98% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7594 | 75.94% |
| Carcinogenicity (trinary) | Non-required | 0.8049 | 80.49% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8052 | 80.52% |
| Skin irritation | - | 0.8222 | 82.22% |
| Skin corrosion | - | 0.9780 | 97.80% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8148 | 81.48% |
| Micronuclear | - | 0.5441 | 54.41% |
| Hepatotoxicity | - | 0.5040 | 50.40% |
| skin sensitisation | - | 0.6442 | 64.42% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6591 | 65.91% |
| Acute Oral Toxicity (c) | III | 0.5910 | 59.10% |
| Estrogen receptor binding | + | 0.8906 | 89.06% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7435 | 74.35% |
| Glucocorticoid receptor binding | + | 0.8530 | 85.30% |
| Aromatase binding | + | 0.7565 | 75.65% |
| PPAR gamma | + | 0.7269 | 72.69% |
| Honey bee toxicity | - | 0.7747 | 77.47% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.06% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.74% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.69% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.67% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.47% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.79% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.02% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.06% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.04% | 97.36% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.02% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.75% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.52% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.32% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.16% | 90.20% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 83.40% | 86.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.71% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.35% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.74% | 91.07% |
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 | 132277101 |
| LOTUS | LTS0061529 |
| wikiData | Q104199026 |