Anserinone A
| Internal ID | 6672f965-ef0c-4c77-81ce-1fd29d0671d1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 5-methoxy-2-methyl-3-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O4/c1-6(12)4-8-7(2)9(13)5-10(15-3)11(8)14/h5H,4H2,1-3H3 |
| InChI Key | MIKCTUJVVLWHFM-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 5-Methoxy-2-methyl-3-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione |
| 190895-95-5 |
| DTXSID40172598 |
| RefChem:112932 |
| DTXCID6095089 |
| 3-acetonyl-5-methoxy-2-methyl-1,4-benzoquinone |
| CHEMBL504895 |
| CHEBI:224861 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.8140 | 81.40% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7641 | 76.41% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9531 | 95.31% |
| OATP1B3 inhibitior | + | 0.9575 | 95.75% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8498 | 84.98% |
| P-glycoprotein inhibitior | - | 0.9511 | 95.11% |
| P-glycoprotein substrate | - | 0.9362 | 93.62% |
| CYP3A4 substrate | - | 0.5809 | 58.09% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8579 | 85.79% |
| CYP3A4 inhibition | - | 0.8088 | 80.88% |
| CYP2C9 inhibition | - | 0.9537 | 95.37% |
| CYP2C19 inhibition | - | 0.7512 | 75.12% |
| CYP2D6 inhibition | - | 0.8459 | 84.59% |
| CYP1A2 inhibition | - | 0.8272 | 82.72% |
| CYP2C8 inhibition | - | 0.9217 | 92.17% |
| CYP inhibitory promiscuity | - | 0.8250 | 82.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6725 | 67.25% |
| Carcinogenicity (trinary) | Non-required | 0.6397 | 63.97% |
| Eye corrosion | - | 0.9335 | 93.35% |
| Eye irritation | + | 0.8214 | 82.14% |
| Skin irritation | - | 0.7617 | 76.17% |
| Skin corrosion | - | 0.9875 | 98.75% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7260 | 72.60% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6467 | 64.67% |
| skin sensitisation | - | 0.6284 | 62.84% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5934 | 59.34% |
| Acute Oral Toxicity (c) | III | 0.4014 | 40.14% |
| Estrogen receptor binding | - | 0.8008 | 80.08% |
| Androgen receptor binding | - | 0.5526 | 55.26% |
| Thyroid receptor binding | - | 0.8695 | 86.95% |
| Glucocorticoid receptor binding | - | 0.7111 | 71.11% |
| Aromatase binding | - | 0.7936 | 79.36% |
| PPAR gamma | - | 0.8316 | 83.16% |
| Honey bee toxicity | - | 0.9546 | 95.46% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9264 | 92.64% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.25% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.55% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.44% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.12% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.06% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.49% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 177381 |
| LOTUS | LTS0165742 |
| wikiData | Q77610699 |