1,4-Bis(2,4-dihydroxyphenyl)butane-1,4-dione
| Internal ID | 5a2f616e-61eb-4590-90a7-890d49dd4bde |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1,4-bis(2,4-dihydroxyphenyl)butane-1,4-dione |
| SMILES (Canonical) | C1=CC(=C(C=C1O)O)C(=O)CCC(=O)C2=C(C=C(C=C2)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1O)O)C(=O)CCC(=O)C2=C(C=C(C=C2)O)O |
| InChI | InChI=1S/C16H14O6/c17-9-1-3-11(15(21)7-9)13(19)5-6-14(20)12-4-2-10(18)8-16(12)22/h1-4,7-8,17-18,21-22H,5-6H2 |
| InChI Key | MAACIAXDWACWDX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H14O6 |
| Molecular Weight | 302.28 g/mol |
| Exact Mass | 302.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8382 | 83.82% |
| Caco-2 | + | 0.5430 | 54.30% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8904 | 89.04% |
| OATP2B1 inhibitior | + | 0.5663 | 56.63% |
| OATP1B1 inhibitior | + | 0.9331 | 93.31% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8083 | 80.83% |
| P-glycoprotein inhibitior | - | 0.9100 | 91.00% |
| P-glycoprotein substrate | - | 0.9580 | 95.80% |
| CYP3A4 substrate | - | 0.7491 | 74.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7874 | 78.74% |
| CYP3A4 inhibition | + | 0.6892 | 68.92% |
| CYP2C9 inhibition | + | 0.8593 | 85.93% |
| CYP2C19 inhibition | + | 0.7298 | 72.98% |
| CYP2D6 inhibition | - | 0.7606 | 76.06% |
| CYP1A2 inhibition | + | 0.7625 | 76.25% |
| CYP2C8 inhibition | - | 0.7660 | 76.60% |
| CYP inhibitory promiscuity | - | 0.5102 | 51.02% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7888 | 78.88% |
| Carcinogenicity (trinary) | Non-required | 0.7361 | 73.61% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | + | 0.9183 | 91.83% |
| Skin irritation | - | 0.5898 | 58.98% |
| Skin corrosion | - | 0.8397 | 83.97% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6634 | 66.34% |
| Micronuclear | - | 0.5182 | 51.82% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7417 | 74.17% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6276 | 62.76% |
| Acute Oral Toxicity (c) | III | 0.7576 | 75.76% |
| Estrogen receptor binding | + | 0.8792 | 87.92% |
| Androgen receptor binding | + | 0.7038 | 70.38% |
| Thyroid receptor binding | - | 0.5276 | 52.76% |
| Glucocorticoid receptor binding | + | 0.7839 | 78.39% |
| Aromatase binding | + | 0.6184 | 61.84% |
| PPAR gamma | + | 0.7540 | 75.40% |
| Honey bee toxicity | - | 0.9484 | 94.84% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9401 | 94.01% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.01% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.84% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.12% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.59% | 93.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.50% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.45% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.71% | 86.33% |
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 | 14825501 |
| LOTUS | LTS0000052 |
| wikiData | Q105160244 |