Dihydroisomilletenone methyl ether
| Internal ID | 145a4042-02b0-41b3-9c01-6dc9aad7cf8e |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > Retro-dihydrochalcones |
| IUPAC Name | 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-3-methoxypropan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H20O6/c1-21-13-5-6-14(17(9-13)22-2)18(23-3)10-15(20)12-4-7-16-19(8-12)25-11-24-16/h4-9,18H,10-11H2,1-3H3 |
| InChI Key | OPHQFSDAYUGKQN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20O6 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| LMPK12120587 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.9217 | 92.17% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6740 | 67.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9357 | 93.57% |
| OATP1B3 inhibitior | + | 0.9159 | 91.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8581 | 85.81% |
| P-glycoprotein inhibitior | + | 0.8538 | 85.38% |
| P-glycoprotein substrate | - | 0.8491 | 84.91% |
| CYP3A4 substrate | + | 0.5116 | 51.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7105 | 71.05% |
| CYP3A4 inhibition | + | 0.7102 | 71.02% |
| CYP2C9 inhibition | + | 0.6083 | 60.83% |
| CYP2C19 inhibition | + | 0.8149 | 81.49% |
| CYP2D6 inhibition | - | 0.6129 | 61.29% |
| CYP1A2 inhibition | - | 0.6384 | 63.84% |
| CYP2C8 inhibition | - | 0.6833 | 68.33% |
| CYP inhibitory promiscuity | + | 0.8385 | 83.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4968 | 49.68% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.7975 | 79.75% |
| Skin irritation | - | 0.8138 | 81.38% |
| Skin corrosion | - | 0.9732 | 97.32% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3872 | 38.72% |
| Micronuclear | + | 0.5592 | 55.92% |
| Hepatotoxicity | - | 0.5444 | 54.44% |
| skin sensitisation | - | 0.6422 | 64.22% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7239 | 72.39% |
| Acute Oral Toxicity (c) | III | 0.6214 | 62.14% |
| Estrogen receptor binding | + | 0.8631 | 86.31% |
| Androgen receptor binding | + | 0.6600 | 66.00% |
| Thyroid receptor binding | + | 0.6466 | 64.66% |
| Glucocorticoid receptor binding | + | 0.7815 | 78.15% |
| Aromatase binding | - | 0.6293 | 62.93% |
| PPAR gamma | + | 0.5381 | 53.81% |
| Honey bee toxicity | - | 0.9140 | 91.40% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6849 | 68.49% |
| Fish aquatic toxicity | + | 0.9616 | 96.16% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.52% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.80% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.45% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.31% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.27% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.90% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.10% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.87% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.71% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.79% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.56% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.93% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.11% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.52% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.62% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.61% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.52% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.96% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.54% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 42607728 |
| LOTUS | LTS0007751 |
| wikiData | Q105196264 |