1-[2-Methoxy-4-(3-methoxy-5-methylphenoxy)-6-methylphenyl]-ethanone
| Internal ID | a9c5e62f-a158-42c8-8220-68c33bb6d39a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 1-[2-methoxy-4-(3-methoxy-5-methylphenoxy)-6-methylphenyl]ethanone |
| SMILES (Canonical) | CC1=CC(=CC(=C1)OC2=CC(=C(C(=C2)C)C(=O)C)OC)OC |
| SMILES (Isomeric) | CC1=CC(=CC(=C1)OC2=CC(=C(C(=C2)C)C(=O)C)OC)OC |
| InChI | InChI=1S/C18H20O4/c1-11-6-14(20-4)9-15(7-11)22-16-8-12(2)18(13(3)19)17(10-16)21-5/h6-10H,1-5H3 |
| InChI Key | VGKCRVOJMAJASV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H20O4 |
| Molecular Weight | 300.30 g/mol |
| Exact Mass | 300.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1-[2-Methoxy-4-(3-methoxy-5-methylphenoxy)-6-methylphenyl]-ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/1-2-methoxy-4-3-methoxy-5-methylphenoxy-6-methylphenyl-ethanone.jpg "2D Structure of 1-[2-Methoxy-4-(3-methoxy-5-methylphenoxy)-6-methylphenyl]-ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.8949 | 89.49% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8977 | 89.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9444 | 94.44% |
| OATP1B3 inhibitior | + | 0.9806 | 98.06% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5757 | 57.57% |
| P-glycoprotein inhibitior | + | 0.5929 | 59.29% |
| P-glycoprotein substrate | - | 0.9498 | 94.98% |
| CYP3A4 substrate | - | 0.5582 | 55.82% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.8059 | 80.59% |
| CYP3A4 inhibition | - | 0.6055 | 60.55% |
| CYP2C9 inhibition | - | 0.9475 | 94.75% |
| CYP2C19 inhibition | + | 0.7598 | 75.98% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | + | 0.9593 | 95.93% |
| CYP2C8 inhibition | - | 0.6933 | 69.33% |
| CYP inhibitory promiscuity | + | 0.7838 | 78.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6878 | 68.78% |
| Carcinogenicity (trinary) | Non-required | 0.6119 | 61.19% |
| Eye corrosion | - | 0.9226 | 92.26% |
| Eye irritation | + | 0.7095 | 70.95% |
| Skin irritation | - | 0.8292 | 82.92% |
| Skin corrosion | - | 0.9939 | 99.39% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7687 | 76.87% |
| Micronuclear | + | 0.5133 | 51.33% |
| Hepatotoxicity | + | 0.6617 | 66.17% |
| skin sensitisation | - | 0.9625 | 96.25% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5739 | 57.39% |
| Acute Oral Toxicity (c) | III | 0.5989 | 59.89% |
| Estrogen receptor binding | + | 0.8846 | 88.46% |
| Androgen receptor binding | - | 0.5259 | 52.59% |
| Thyroid receptor binding | + | 0.7250 | 72.50% |
| Glucocorticoid receptor binding | + | 0.6574 | 65.74% |
| Aromatase binding | + | 0.8345 | 83.45% |
| PPAR gamma | - | 0.5078 | 50.78% |
| Honey bee toxicity | - | 0.8156 | 81.56% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9812 | 98.12% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.52% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.36% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.89% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.31% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.53% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.33% | 93.65% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.87% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.91% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.88% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.54% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.13% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.17% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.54% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.77% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.34% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 138402955 |
| LOTUS | LTS0160460 |
| wikiData | Q105285849 |