2,5-Dihydroxy-3-(4-hydroxyphenyl)-6-phenylcyclohexa-2,5-diene-1,4-dione
| Internal ID | 5946dc51-485f-4d63-9f85-38478a80ab4a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 2,5-dihydroxy-3-(4-hydroxyphenyl)-6-phenylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | C1=CC=C(C=C1)C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O |
| InChI | InChI=1S/C18H12O5/c19-12-8-6-11(7-9-12)14-17(22)15(20)13(16(21)18(14)23)10-4-2-1-3-5-10/h1-9,19-20,23H |
| InChI Key | PNTORJXTFRBTDZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H12O5 |
| Molecular Weight | 308.30 g/mol |
| Exact Mass | 308.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | - | 0.7454 | 74.54% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8326 | 83.26% |
| OATP2B1 inhibitior | - | 0.6878 | 68.78% |
| OATP1B1 inhibitior | + | 0.9383 | 93.83% |
| OATP1B3 inhibitior | + | 0.8666 | 86.66% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6762 | 67.62% |
| P-glycoprotein inhibitior | - | 0.9155 | 91.55% |
| P-glycoprotein substrate | - | 0.9918 | 99.18% |
| CYP3A4 substrate | - | 0.7020 | 70.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8565 | 85.65% |
| CYP3A4 inhibition | - | 0.8617 | 86.17% |
| CYP2C9 inhibition | + | 0.7199 | 71.99% |
| CYP2C19 inhibition | - | 0.6696 | 66.96% |
| CYP2D6 inhibition | - | 0.9220 | 92.20% |
| CYP1A2 inhibition | + | 0.6124 | 61.24% |
| CYP2C8 inhibition | - | 0.6230 | 62.30% |
| CYP inhibitory promiscuity | + | 0.6647 | 66.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6904 | 69.04% |
| Carcinogenicity (trinary) | Non-required | 0.5075 | 50.75% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | + | 0.9353 | 93.53% |
| Skin irritation | - | 0.5909 | 59.09% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8365 | 83.65% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.7711 | 77.11% |
| skin sensitisation | + | 0.5576 | 55.76% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7613 | 76.13% |
| Acute Oral Toxicity (c) | III | 0.5590 | 55.90% |
| Estrogen receptor binding | + | 0.8515 | 85.15% |
| Androgen receptor binding | + | 0.8463 | 84.63% |
| Thyroid receptor binding | - | 0.5093 | 50.93% |
| Glucocorticoid receptor binding | + | 0.7824 | 78.24% |
| Aromatase binding | + | 0.6447 | 64.47% |
| PPAR gamma | + | 0.8786 | 87.86% |
| Honey bee toxicity | - | 0.9079 | 90.79% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 95.67% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.99% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.71% | 94.62% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.18% | 98.35% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.16% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.81% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.23% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.55% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21593949 |
| LOTUS | LTS0194263 |
| wikiData | Q105212169 |