Paramagnetoquinone B
| Internal ID | b17c63de-1289-4822-a407-2844eedf749c |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 21-hydroxy-9,17-dimethoxy-6-oxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),3,8,10,14,17,20-heptaene-2,7,12,16,19-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H12O9/c1-29-12-4-9-14(10-6-31-22(28)16(10)12)20(26)17-8(18(9)24)3-7-15(21(17)27)11(23)5-13(30-2)19(7)25/h3-5,27H,6H2,1-2H3 |
| InChI Key | UDULZYKMOSINQA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H12O9 |
| Molecular Weight | 420.30 g/mol |
| Exact Mass | 420.04813196 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 0.86 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEMBL4240005 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | + | 0.4904 | 49.04% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7654 | 76.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9321 | 93.21% |
| OATP1B3 inhibitior | + | 0.9110 | 91.10% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6004 | 60.04% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7000 | 70.00% |
| CYP3A4 substrate | + | 0.5562 | 55.62% |
| CYP2C9 substrate | - | 0.5681 | 56.81% |
| CYP2D6 substrate | - | 0.8446 | 84.46% |
| CYP3A4 inhibition | - | 0.7500 | 75.00% |
| CYP2C9 inhibition | + | 0.9355 | 93.55% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8554 | 85.54% |
| CYP1A2 inhibition | + | 0.6777 | 67.77% |
| CYP2C8 inhibition | - | 0.6404 | 64.04% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.5295 | 52.95% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.7220 | 72.20% |
| Skin irritation | - | 0.7852 | 78.52% |
| Skin corrosion | - | 0.9755 | 97.55% |
| Ames mutagenesis | + | 0.6936 | 69.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7862 | 78.62% |
| Micronuclear | + | 0.8133 | 81.33% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7434 | 74.34% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5533 | 55.33% |
| Acute Oral Toxicity (c) | II | 0.4431 | 44.31% |
| Estrogen receptor binding | + | 0.8250 | 82.50% |
| Androgen receptor binding | + | 0.6134 | 61.34% |
| Thyroid receptor binding | - | 0.5942 | 59.42% |
| Glucocorticoid receptor binding | + | 0.6971 | 69.71% |
| Aromatase binding | - | 0.5847 | 58.47% |
| PPAR gamma | + | 0.5810 | 58.10% |
| Honey bee toxicity | - | 0.8414 | 84.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5749 | 57.49% |
| Fish aquatic toxicity | + | 0.9738 | 97.38% |
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 | 99.55% | 91.11% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 98.77% | 98.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.99% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.61% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.93% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.66% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.42% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.40% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.52% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.63% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.74% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.10% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.54% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.93% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.54% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.51% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.45% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.24% | 90.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.07% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132576260 |
| LOTUS | LTS0110394 |
| wikiData | Q104198104 |