2''-Methoxymadisone
| Internal ID | 4b533b03-c5b3-468f-990a-73ff3ab9c955 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-[2,4-dihydroxy-6-methoxy-3-(2-methoxyethyl)phenyl]ethanone |
| SMILES (Canonical) | CC(=O)C1=C(C=C(C(=C1O)CCOC)O)OC |
| SMILES (Isomeric) | CC(=O)C1=C(C=C(C(=C1O)CCOC)O)OC |
| InChI | InChI=1S/C12H16O5/c1-7(13)11-10(17-3)6-9(14)8(12(11)15)4-5-16-2/h6,14-15H,4-5H2,1-3H3 |
| InChI Key | DCQHXENGGIJINP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H16O5 |
| Molecular Weight | 240.25 g/mol |
| Exact Mass | 240.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9655 | 96.55% |
| Caco-2 | + | 0.6405 | 64.05% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.9000 | 90.00% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.8790 | 87.90% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8800 | 88.00% |
| P-glycoprotein inhibitior | - | 0.8496 | 84.96% |
| P-glycoprotein substrate | - | 0.7904 | 79.04% |
| CYP3A4 substrate | - | 0.5172 | 51.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7862 | 78.62% |
| CYP3A4 inhibition | - | 0.6460 | 64.60% |
| CYP2C9 inhibition | - | 0.6757 | 67.57% |
| CYP2C19 inhibition | - | 0.6334 | 63.34% |
| CYP2D6 inhibition | - | 0.8388 | 83.88% |
| CYP1A2 inhibition | + | 0.8084 | 80.84% |
| CYP2C8 inhibition | - | 0.5908 | 59.08% |
| CYP inhibitory promiscuity | - | 0.8319 | 83.19% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8123 | 81.23% |
| Carcinogenicity (trinary) | Non-required | 0.7286 | 72.86% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | + | 0.9007 | 90.07% |
| Skin irritation | - | 0.7914 | 79.14% |
| Skin corrosion | - | 0.9501 | 95.01% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5651 | 56.51% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6851 | 68.51% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6870 | 68.70% |
| Acute Oral Toxicity (c) | III | 0.6875 | 68.75% |
| Estrogen receptor binding | + | 0.8336 | 83.36% |
| Androgen receptor binding | - | 0.7155 | 71.55% |
| Thyroid receptor binding | - | 0.6129 | 61.29% |
| Glucocorticoid receptor binding | + | 0.5882 | 58.82% |
| Aromatase binding | - | 0.7012 | 70.12% |
| PPAR gamma | - | 0.5364 | 53.64% |
| Honey bee toxicity | - | 0.9213 | 92.13% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8149 | 81.49% |
| Fish aquatic toxicity | + | 0.8428 | 84.28% |
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 | 96.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.10% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.37% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.27% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.08% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.05% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.11% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.53% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.91% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.82% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 81.88% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.87% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132529225 |
| LOTUS | LTS0030420 |
| wikiData | Q103818273 |