2,5-Dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)-1,4-benzoquinone
| Internal ID | a0ebf89d-f6c6-4bbf-9c30-15b8d9a93bcc |
| Taxonomy | Benzenoids > Phenols > Benzenetriols and derivatives > Pyrogallols and derivatives |
| IUPAC Name | 2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H12O7/c19-10-6-9(7-11(20)14(10)21)13-17(24)15(22)12(16(23)18(13)25)8-4-2-1-3-5-8/h1-7,19-22,25H |
| InChI Key | OZTXUNBXAHGFHP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H12O7 |
| Molecular Weight | 340.30 g/mol |
| Exact Mass | 340.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| 2,5-dihydroxy-3-phenyl-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione |
| DPTBQ cpd |
| RefChem:908819 |
| CHEBI:204594 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9629 | 96.29% |
| Caco-2 | - | 0.8534 | 85.34% |
| Blood Brain Barrier | - | 0.8129 | 81.29% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6899 | 68.99% |
| OATP2B1 inhibitior | - | 0.6612 | 66.12% |
| OATP1B1 inhibitior | + | 0.9532 | 95.32% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | - | 0.5950 | 59.50% |
| P-glycoprotein inhibitior | - | 0.9311 | 93.11% |
| P-glycoprotein substrate | - | 0.9892 | 98.92% |
| CYP3A4 substrate | - | 0.7085 | 70.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | - | 0.7201 | 72.01% |
| CYP2C9 inhibition | + | 0.7714 | 77.14% |
| CYP2C19 inhibition | - | 0.8028 | 80.28% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | + | 0.8460 | 84.60% |
| CYP2C8 inhibition | - | 0.7150 | 71.50% |
| CYP inhibitory promiscuity | + | 0.7093 | 70.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7676 | 76.76% |
| Carcinogenicity (trinary) | Non-required | 0.6278 | 62.78% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | + | 0.9323 | 93.23% |
| Skin irritation | - | 0.5756 | 57.56% |
| Skin corrosion | - | 0.8471 | 84.71% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7831 | 78.31% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7303 | 73.03% |
| skin sensitisation | + | 0.7141 | 71.41% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.5818 | 58.18% |
| Acute Oral Toxicity (c) | III | 0.4961 | 49.61% |
| Estrogen receptor binding | + | 0.8495 | 84.95% |
| Androgen receptor binding | + | 0.7325 | 73.25% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8599 | 85.99% |
| Aromatase binding | + | 0.5487 | 54.87% |
| PPAR gamma | + | 0.8122 | 81.22% |
| Honey bee toxicity | - | 0.9561 | 95.61% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 97.92% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.32% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.72% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.69% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.52% | 99.15% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.96% | 83.57% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.43% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.09% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.00% | 94.62% |
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 | 135454817 |
| LOTUS | LTS0225377 |
| wikiData | Q77386850 |