Haloquinone
| Internal ID | 24f9d7b5-0f6b-4849-81ec-4ca08ae3d60e |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthraquinones |
| IUPAC Name | 3-acetyl-1,8-dihydroxy-2-methylphenanthrene-9,10-dione |
| SMILES (Canonical) | CC1=C(C=C2C3=C(C(=CC=C3)O)C(=O)C(=O)C2=C1O)C(=O)C |
| SMILES (Isomeric) | CC1=C(C=C2C3=C(C(=CC=C3)O)C(=O)C(=O)C2=C1O)C(=O)C |
| InChI | InChI=1S/C17H12O5/c1-7-10(8(2)18)6-11-9-4-3-5-12(19)13(9)16(21)17(22)14(11)15(7)20/h3-6,19-20H,1-2H3 |
| InChI Key | CPYFLMXPZMBECD-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C17H12O5 |
| Molecular Weight | 296.27 g/mol |
| Exact Mass | 296.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 80902-01-8 |
| 3-acetyl-1,8-dihydroxy-2-methylphenanthrene-9,10-dione |
| 3-Acetyl-1,8-dihydroxy-2-methyl-9,10-phenanthrenequinone |
| 9,10-Phenanthrenedione, 3-acetyl-1,8-dihydroxy-2-methyl- |
| DTXSID50230779 |
| NSC789947 |
| NSC-789947 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.6383 | 63.83% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8540 | 85.40% |
| OATP2B1 inhibitior | - | 0.7020 | 70.20% |
| OATP1B1 inhibitior | + | 0.9125 | 91.25% |
| OATP1B3 inhibitior | + | 0.8566 | 85.66% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7115 | 71.15% |
| P-glycoprotein inhibitior | - | 0.8825 | 88.25% |
| P-glycoprotein substrate | - | 0.8388 | 83.88% |
| CYP3A4 substrate | - | 0.5550 | 55.50% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8347 | 83.47% |
| CYP3A4 inhibition | - | 0.8628 | 86.28% |
| CYP2C9 inhibition | + | 0.7942 | 79.42% |
| CYP2C19 inhibition | - | 0.7730 | 77.30% |
| CYP2D6 inhibition | - | 0.7772 | 77.72% |
| CYP1A2 inhibition | + | 0.8871 | 88.71% |
| CYP2C8 inhibition | - | 0.7756 | 77.56% |
| CYP inhibitory promiscuity | - | 0.7152 | 71.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8775 | 87.75% |
| Carcinogenicity (trinary) | Non-required | 0.5455 | 54.55% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | + | 0.6811 | 68.11% |
| Skin irritation | + | 0.6129 | 61.29% |
| Skin corrosion | - | 0.8985 | 89.85% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8097 | 80.97% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.7168 | 71.68% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4597 | 45.97% |
| Acute Oral Toxicity (c) | III | 0.6921 | 69.21% |
| Estrogen receptor binding | + | 0.7178 | 71.78% |
| Androgen receptor binding | - | 0.5343 | 53.43% |
| Thyroid receptor binding | - | 0.6793 | 67.93% |
| Glucocorticoid receptor binding | + | 0.7737 | 77.37% |
| Aromatase binding | - | 0.6918 | 69.18% |
| PPAR gamma | + | 0.5752 | 57.52% |
| Honey bee toxicity | - | 0.9637 | 96.37% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 | 98.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.55% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.79% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.91% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.72% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.72% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.72% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.65% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.26% | 93.03% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.58% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.05% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.17% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.11% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.74% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.31% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 133561 |
| LOTUS | LTS0038481 |
| wikiData | Q83111492 |