2,5-Dihydroxy-3-(3,4-dihydroxyphenyl)-6-phenyl-1,4-benzoquinone
| Internal ID | fa25dd07-82b4-49fc-9bcf-eae57aca08b6 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-5-phenylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H12O6/c19-11-7-6-10(8-12(11)20)14-17(23)15(21)13(16(22)18(14)24)9-4-2-1-3-5-9/h1-8,19-21,24H |
| InChI Key | GSHSUMLUNJWBPE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H12O6 |
| Molecular Weight | 324.30 g/mol |
| Exact Mass | 324.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | - | 0.7766 | 77.66% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8191 | 81.91% |
| OATP2B1 inhibitior | - | 0.6696 | 66.96% |
| OATP1B1 inhibitior | + | 0.9762 | 97.62% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4759 | 47.59% |
| P-glycoprotein inhibitior | - | 0.9219 | 92.19% |
| P-glycoprotein substrate | - | 0.9922 | 99.22% |
| CYP3A4 substrate | - | 0.6874 | 68.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | - | 0.8674 | 86.74% |
| CYP2C9 inhibition | + | 0.8141 | 81.41% |
| CYP2C19 inhibition | - | 0.7222 | 72.22% |
| CYP2D6 inhibition | - | 0.8937 | 89.37% |
| CYP1A2 inhibition | + | 0.8391 | 83.91% |
| CYP2C8 inhibition | - | 0.6640 | 66.40% |
| CYP inhibitory promiscuity | + | 0.6165 | 61.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7276 | 72.76% |
| Carcinogenicity (trinary) | Non-required | 0.5528 | 55.28% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | + | 0.9467 | 94.67% |
| Skin irritation | - | 0.5641 | 56.41% |
| Skin corrosion | - | 0.8875 | 88.75% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8083 | 80.83% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6461 | 64.61% |
| skin sensitisation | + | 0.6613 | 66.13% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5904 | 59.04% |
| Acute Oral Toxicity (c) | III | 0.5405 | 54.05% |
| Estrogen receptor binding | + | 0.8635 | 86.35% |
| Androgen receptor binding | + | 0.8709 | 87.09% |
| Thyroid receptor binding | - | 0.5408 | 54.08% |
| Glucocorticoid receptor binding | + | 0.8415 | 84.15% |
| Aromatase binding | + | 0.6214 | 62.14% |
| PPAR gamma | + | 0.8553 | 85.53% |
| Honey bee toxicity | - | 0.9061 | 90.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 | 95.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.42% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.77% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.69% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.29% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.15% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.64% | 90.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.79% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.14% | 94.62% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.60% | 80.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.58% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 135457811 |
| LOTUS | LTS0232705 |
| wikiData | Q77372314 |