3-(3,6-Dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one
| Internal ID | d42414a4-6bf4-408e-86b2-311b77cc3cfa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 3-(3,6-dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O5/c1-6(7(2)13)8-5-9(14)11(16-3)12(17-4)10(8)15/h5-6,9-10,14-15H,1-4H3 |
| InChI Key | UJZDFPDTYYDIPI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H18O5 |
| Molecular Weight | 242.27 g/mol |
| Exact Mass | 242.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | 0.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | + | 0.4932 | 49.32% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7967 | 79.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9211 | 92.11% |
| OATP1B3 inhibitior | + | 0.9633 | 96.33% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9352 | 93.52% |
| P-glycoprotein inhibitior | - | 0.9210 | 92.10% |
| P-glycoprotein substrate | - | 0.9154 | 91.54% |
| CYP3A4 substrate | - | 0.6014 | 60.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8106 | 81.06% |
| CYP3A4 inhibition | - | 0.8645 | 86.45% |
| CYP2C9 inhibition | - | 0.9197 | 91.97% |
| CYP2C19 inhibition | - | 0.6852 | 68.52% |
| CYP2D6 inhibition | - | 0.9008 | 90.08% |
| CYP1A2 inhibition | - | 0.8788 | 87.88% |
| CYP2C8 inhibition | - | 0.9790 | 97.90% |
| CYP inhibitory promiscuity | - | 0.7360 | 73.60% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7114 | 71.14% |
| Carcinogenicity (trinary) | Non-required | 0.6268 | 62.68% |
| Eye corrosion | - | 0.8878 | 88.78% |
| Eye irritation | + | 0.5416 | 54.16% |
| Skin irritation | - | 0.5909 | 59.09% |
| Skin corrosion | - | 0.9775 | 97.75% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6354 | 63.54% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.6585 | 65.85% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6303 | 63.03% |
| Acute Oral Toxicity (c) | III | 0.4338 | 43.38% |
| Estrogen receptor binding | + | 0.6714 | 67.14% |
| Androgen receptor binding | - | 0.6568 | 65.68% |
| Thyroid receptor binding | - | 0.4872 | 48.72% |
| Glucocorticoid receptor binding | - | 0.5055 | 50.55% |
| Aromatase binding | - | 0.8093 | 80.93% |
| PPAR gamma | - | 0.7641 | 76.41% |
| Honey bee toxicity | - | 0.8615 | 86.15% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7755 | 77.55% |
| Fish aquatic toxicity | + | 0.7690 | 76.90% |
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 | 96.30% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.03% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.23% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.69% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.97% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.48% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.31% | 95.56% |
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 | 139586371 |
| LOTUS | LTS0194544 |
| wikiData | Q104198298 |