Bromochlorogentisylquinone B
| Internal ID | a4d31277-2ea8-4f07-9057-fb9fcf36d69f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 2-bromo-3-chloro-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | C1=C(C(=O)C(=C(C1=O)Br)Cl)CO |
| SMILES (Isomeric) | C1=C(C(=O)C(=C(C1=O)Br)Cl)CO |
| InChI | InChI=1S/C7H4BrClO3/c8-5-4(11)1-3(2-10)7(12)6(5)9/h1,10H,2H2 |
| InChI Key | SJHMAJNUGGYXNI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H4BrClO3 |
| Molecular Weight | 251.46 g/mol |
| Exact Mass | 249.90323 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 2-bromo-3-chloro-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione |
| RefChem:121559 |
| CHEBI:210990 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.5228 | 52.28% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8113 | 81.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9252 | 92.52% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9302 | 93.02% |
| P-glycoprotein inhibitior | - | 0.9712 | 97.12% |
| P-glycoprotein substrate | - | 0.9843 | 98.43% |
| CYP3A4 substrate | - | 0.5993 | 59.93% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.7737 | 77.37% |
| CYP2C9 inhibition | - | 0.6125 | 61.25% |
| CYP2C19 inhibition | + | 0.5145 | 51.45% |
| CYP2D6 inhibition | - | 0.7958 | 79.58% |
| CYP1A2 inhibition | - | 0.5916 | 59.16% |
| CYP2C8 inhibition | - | 0.9720 | 97.20% |
| CYP inhibitory promiscuity | - | 0.7922 | 79.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5717 | 57.17% |
| Carcinogenicity (trinary) | Non-required | 0.5563 | 55.63% |
| Eye corrosion | - | 0.7945 | 79.45% |
| Eye irritation | + | 0.9563 | 95.63% |
| Skin irritation | + | 0.6158 | 61.58% |
| Skin corrosion | - | 0.7340 | 73.40% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8339 | 83.39% |
| Micronuclear | - | 0.6019 | 60.19% |
| Hepatotoxicity | + | 0.6428 | 64.28% |
| skin sensitisation | + | 0.5347 | 53.47% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6555 | 65.55% |
| Acute Oral Toxicity (c) | III | 0.7574 | 75.74% |
| Estrogen receptor binding | - | 0.5974 | 59.74% |
| Androgen receptor binding | + | 0.5736 | 57.36% |
| Thyroid receptor binding | - | 0.7387 | 73.87% |
| Glucocorticoid receptor binding | - | 0.4867 | 48.67% |
| Aromatase binding | - | 0.6604 | 66.04% |
| PPAR gamma | + | 0.6156 | 61.56% |
| Honey bee toxicity | - | 0.8979 | 89.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5434 | 54.34% |
| Fish aquatic toxicity | + | 0.9265 | 92.65% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.82% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.34% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.20% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.36% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.69% | 85.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.29% | 94.45% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.47% | 89.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.08% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46210724 |
| LOTUS | LTS0061846 |
| wikiData | Q77520525 |