Paeciloquinone A
| Internal ID | 9d09850d-2ede-4e79-a052-e52f0eb0776c |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,3,6,8-tetrahydroxy-2-(2-oxooxolan-3-yl)anthracene-9,10-dione |
| SMILES (Canonical) | C1COC(=O)C1C2=C(C=C3C(=C2O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O |
| SMILES (Isomeric) | C1COC(=O)C1C2=C(C=C3C(=C2O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O |
| InChI | InChI=1S/C18H12O8/c19-6-3-8-13(10(20)4-6)17(24)14-9(15(8)22)5-11(21)12(16(14)23)7-1-2-26-18(7)25/h3-5,7,19-21,23H,1-2H2 |
| InChI Key | CCJBPPLPVJLTRD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H12O8 |
| Molecular Weight | 356.30 g/mol |
| Exact Mass | 356.05321734 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9290 | 92.90% |
| Caco-2 | - | 0.7885 | 78.85% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8503 | 85.03% |
| OATP2B1 inhibitior | - | 0.6950 | 69.50% |
| OATP1B1 inhibitior | + | 0.9091 | 90.91% |
| OATP1B3 inhibitior | + | 0.8745 | 87.45% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8622 | 86.22% |
| P-glycoprotein inhibitior | - | 0.9055 | 90.55% |
| P-glycoprotein substrate | - | 0.8570 | 85.70% |
| CYP3A4 substrate | + | 0.5311 | 53.11% |
| CYP2C9 substrate | + | 0.8221 | 82.21% |
| CYP2D6 substrate | - | 0.8377 | 83.77% |
| CYP3A4 inhibition | - | 0.8256 | 82.56% |
| CYP2C9 inhibition | + | 0.7073 | 70.73% |
| CYP2C19 inhibition | - | 0.6779 | 67.79% |
| CYP2D6 inhibition | - | 0.8880 | 88.80% |
| CYP1A2 inhibition | - | 0.6213 | 62.13% |
| CYP2C8 inhibition | - | 0.6239 | 62.39% |
| CYP inhibitory promiscuity | - | 0.7094 | 70.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.5967 | 59.67% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | + | 0.6518 | 65.18% |
| Skin irritation | - | 0.7409 | 74.09% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7921 | 79.21% |
| Micronuclear | + | 0.5833 | 58.33% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | - | 0.8933 | 89.33% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4698 | 46.98% |
| Acute Oral Toxicity (c) | I | 0.4094 | 40.94% |
| Estrogen receptor binding | + | 0.9111 | 91.11% |
| Androgen receptor binding | + | 0.8100 | 81.00% |
| Thyroid receptor binding | - | 0.7121 | 71.21% |
| Glucocorticoid receptor binding | + | 0.7264 | 72.64% |
| Aromatase binding | - | 0.4861 | 48.61% |
| PPAR gamma | + | 0.6568 | 65.68% |
| Honey bee toxicity | - | 0.8369 | 83.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9538 | 95.38% |
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 | 98.68% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.44% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.00% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.93% | 98.95% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 91.95% | 96.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.88% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.06% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.99% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.23% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.78% | 100.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 87.52% | 96.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.33% | 97.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.68% | 83.10% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.98% | 85.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.70% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.17% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.77% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.45% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.08% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.02% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.81% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.71% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.08% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9885027 |
| LOTUS | LTS0105888 |
| wikiData | Q77564179 |