Coccoquinone A
| Internal ID | 4e3ced59-1198-4f06-ba38-6479eacb6eb9 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | [5-oxo-2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)hexyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O9/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/h5-7,11,25-27,29H,3-4,8H2,1-2H3 |
| InChI Key | OPWPUUVQTUNWPD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H20O9 |
| Molecular Weight | 428.40 g/mol |
| Exact Mass | 428.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9403 | 94.03% |
| Caco-2 | - | 0.7562 | 75.62% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8930 | 89.30% |
| OATP2B1 inhibitior | - | 0.7050 | 70.50% |
| OATP1B1 inhibitior | + | 0.8649 | 86.49% |
| OATP1B3 inhibitior | + | 0.8920 | 89.20% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6565 | 65.65% |
| P-glycoprotein inhibitior | - | 0.5944 | 59.44% |
| P-glycoprotein substrate | - | 0.7776 | 77.76% |
| CYP3A4 substrate | + | 0.5959 | 59.59% |
| CYP2C9 substrate | + | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.8632 | 86.32% |
| CYP3A4 inhibition | - | 0.6961 | 69.61% |
| CYP2C9 inhibition | + | 0.5284 | 52.84% |
| CYP2C19 inhibition | - | 0.5691 | 56.91% |
| CYP2D6 inhibition | - | 0.7922 | 79.22% |
| CYP1A2 inhibition | + | 0.7510 | 75.10% |
| CYP2C8 inhibition | - | 0.7262 | 72.62% |
| CYP inhibitory promiscuity | - | 0.6249 | 62.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Non-required | 0.7168 | 71.68% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.6829 | 68.29% |
| Skin irritation | - | 0.8128 | 81.28% |
| Skin corrosion | - | 0.9480 | 94.80% |
| Ames mutagenesis | + | 0.6846 | 68.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5500 | 55.00% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8982 | 89.82% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5595 | 55.95% |
| Acute Oral Toxicity (c) | III | 0.6663 | 66.63% |
| Estrogen receptor binding | + | 0.8385 | 83.85% |
| Androgen receptor binding | + | 0.6526 | 65.26% |
| Thyroid receptor binding | - | 0.6480 | 64.80% |
| Glucocorticoid receptor binding | + | 0.6768 | 67.68% |
| Aromatase binding | - | 0.5487 | 54.87% |
| PPAR gamma | + | 0.5739 | 57.39% |
| Honey bee toxicity | - | 0.8532 | 85.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6350 | 63.50% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.28% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.97% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.83% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.22% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.19% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.16% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.90% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.85% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.56% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.60% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.20% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.57% | 95.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.43% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.44% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.23% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.53% | 85.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.03% | 86.33% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.00% | 96.12% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.19% | 91.19% |
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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| PubChem | 132512004 |
| LOTUS | LTS0019067 |
| wikiData | Q104193605 |