1-(4-(3-Hydroxy-5-(hydroxymethyl)phenoxy)-2-methoxy-6-methylphenyl)-3-methylbut-3-en-2-one
| Internal ID | 08a383c0-1a6f-4787-a0a8-4cded24a4a30 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 1-[4-[3-hydroxy-5-(hydroxymethyl)phenoxy]-2-methoxy-6-methylphenyl]-3-methylbut-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O5/c1-12(2)19(23)10-18-13(3)5-16(9-20(18)24-4)25-17-7-14(11-21)6-15(22)8-17/h5-9,21-22H,1,10-11H2,2-4H3 |
| InChI Key | HKTJZTDDLVEWTC-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H22O5 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.7788 | 77.88% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8476 | 84.76% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8672 | 86.72% |
| OATP1B3 inhibitior | + | 0.9211 | 92.11% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8109 | 81.09% |
| P-glycoprotein inhibitior | - | 0.6210 | 62.10% |
| P-glycoprotein substrate | - | 0.8230 | 82.30% |
| CYP3A4 substrate | + | 0.5709 | 57.09% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.7743 | 77.43% |
| CYP3A4 inhibition | + | 0.6726 | 67.26% |
| CYP2C9 inhibition | - | 0.6532 | 65.32% |
| CYP2C19 inhibition | + | 0.8171 | 81.71% |
| CYP2D6 inhibition | - | 0.7475 | 74.75% |
| CYP1A2 inhibition | + | 0.8013 | 80.13% |
| CYP2C8 inhibition | + | 0.6674 | 66.74% |
| CYP inhibitory promiscuity | + | 0.7676 | 76.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7783 | 77.83% |
| Carcinogenicity (trinary) | Non-required | 0.7955 | 79.55% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8100 | 81.00% |
| Skin irritation | - | 0.8193 | 81.93% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8113 | 81.13% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7071 | 70.71% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4589 | 45.89% |
| Acute Oral Toxicity (c) | III | 0.6214 | 62.14% |
| Estrogen receptor binding | + | 0.8584 | 85.84% |
| Androgen receptor binding | + | 0.5294 | 52.94% |
| Thyroid receptor binding | + | 0.6830 | 68.30% |
| Glucocorticoid receptor binding | + | 0.8107 | 81.07% |
| Aromatase binding | + | 0.7347 | 73.47% |
| PPAR gamma | + | 0.7775 | 77.75% |
| Honey bee toxicity | - | 0.7127 | 71.27% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.48% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.76% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.01% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.79% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.99% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.84% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.53% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.92% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.52% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.02% | 98.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.33% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.38% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.59% | 99.15% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.05% | 97.36% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.49% | 93.18% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.47% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.58% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.28% | 96.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.11% | 86.67% |
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 | 132277215 |
| LOTUS | LTS0261358 |
| wikiData | Q104167956 |