Coccoquinone B
| Internal ID | 1faf29af-23a9-4f12-bb60-24a2c7efbb05 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | [5-hydroxy-2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)hexyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22O9/c1-9(23)3-4-11(8-31-10(2)24)17-16(27)7-14-19(21(17)29)22(30)18-13(20(14)28)5-12(25)6-15(18)26/h5-7,9,11,23,25-27,29H,3-4,8H2,1-2H3 |
| InChI Key | WIRVPOIVYVCROY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H22O9 |
| Molecular Weight | 430.40 g/mol |
| Exact Mass | 430.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9652 | 96.52% |
| Caco-2 | - | 0.7698 | 76.98% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8656 | 86.56% |
| OATP2B1 inhibitior | - | 0.7038 | 70.38% |
| OATP1B1 inhibitior | + | 0.8662 | 86.62% |
| OATP1B3 inhibitior | + | 0.8983 | 89.83% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9042 | 90.42% |
| BSEP inhibitior | - | 0.5710 | 57.10% |
| P-glycoprotein inhibitior | - | 0.6822 | 68.22% |
| P-glycoprotein substrate | - | 0.7126 | 71.26% |
| CYP3A4 substrate | + | 0.5965 | 59.65% |
| CYP2C9 substrate | - | 0.5800 | 58.00% |
| CYP2D6 substrate | - | 0.8507 | 85.07% |
| CYP3A4 inhibition | - | 0.6465 | 64.65% |
| CYP2C9 inhibition | - | 0.7516 | 75.16% |
| CYP2C19 inhibition | - | 0.7253 | 72.53% |
| CYP2D6 inhibition | - | 0.8531 | 85.31% |
| CYP1A2 inhibition | + | 0.7215 | 72.15% |
| CYP2C8 inhibition | - | 0.7906 | 79.06% |
| CYP inhibitory promiscuity | - | 0.8082 | 80.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8711 | 87.11% |
| Carcinogenicity (trinary) | Non-required | 0.7279 | 72.79% |
| Eye corrosion | - | 0.9947 | 99.47% |
| Eye irritation | - | 0.8411 | 84.11% |
| Skin irritation | - | 0.8006 | 80.06% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | + | 0.6246 | 62.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5603 | 56.03% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9056 | 90.56% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4789 | 47.89% |
| Acute Oral Toxicity (c) | III | 0.6644 | 66.44% |
| Estrogen receptor binding | + | 0.8565 | 85.65% |
| Androgen receptor binding | + | 0.6947 | 69.47% |
| Thyroid receptor binding | - | 0.6120 | 61.20% |
| Glucocorticoid receptor binding | + | 0.7743 | 77.43% |
| Aromatase binding | - | 0.5512 | 55.12% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8806 | 88.06% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7050 | 70.50% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 99.03% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.21% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.82% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.07% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.73% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.78% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.78% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.34% | 85.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.85% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.71% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.30% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.03% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.43% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.12% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.15% | 98.75% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.20% | 96.12% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.75% | 96.38% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.67% | 92.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132512005 |
| LOTUS | LTS0064318 |
| wikiData | Q104200260 |