Paramagnetoquinone C
| Internal ID | e1d8f6f2-f044-4c71-a377-c0ac963a69b1 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 9,19,21-trihydroxy-6-oxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),3,8,10,14,18,20-heptaene-2,7,12,16,17-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H8O9/c21-9-2-7-12(8-4-29-20(28)14(8)9)18(26)15-6(16(7)24)1-5-13(19(15)27)10(22)3-11(23)17(5)25/h1-3,21-22,27H,4H2 |
| InChI Key | MLQIBFZMRIEXQC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H8O9 |
| Molecular Weight | 392.30 g/mol |
| Exact Mass | 392.01683183 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.25 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| CHEMBL4245326 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8947 | 89.47% |
| Caco-2 | - | 0.8406 | 84.06% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6523 | 65.23% |
| OATP2B1 inhibitior | - | 0.5651 | 56.51% |
| OATP1B1 inhibitior | + | 0.9316 | 93.16% |
| OATP1B3 inhibitior | + | 0.8124 | 81.24% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8311 | 83.11% |
| P-glycoprotein inhibitior | - | 0.8487 | 84.87% |
| P-glycoprotein substrate | - | 0.8067 | 80.67% |
| CYP3A4 substrate | - | 0.5260 | 52.60% |
| CYP2C9 substrate | - | 0.5681 | 56.81% |
| CYP2D6 substrate | - | 0.8623 | 86.23% |
| CYP3A4 inhibition | - | 0.8662 | 86.62% |
| CYP2C9 inhibition | + | 0.7339 | 73.39% |
| CYP2C19 inhibition | - | 0.7831 | 78.31% |
| CYP2D6 inhibition | - | 0.9138 | 91.38% |
| CYP1A2 inhibition | - | 0.6186 | 61.86% |
| CYP2C8 inhibition | - | 0.7854 | 78.54% |
| CYP inhibitory promiscuity | - | 0.5895 | 58.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.5948 | 59.48% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | + | 0.8075 | 80.75% |
| Skin irritation | - | 0.5998 | 59.98% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | + | 0.6736 | 67.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7274 | 72.74% |
| Micronuclear | + | 0.8174 | 81.74% |
| Hepatotoxicity | + | 0.7573 | 75.73% |
| skin sensitisation | - | 0.7951 | 79.51% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4583 | 45.83% |
| Acute Oral Toxicity (c) | III | 0.3424 | 34.24% |
| Estrogen receptor binding | + | 0.8067 | 80.67% |
| Androgen receptor binding | + | 0.6974 | 69.74% |
| Thyroid receptor binding | - | 0.7246 | 72.46% |
| Glucocorticoid receptor binding | + | 0.6189 | 61.89% |
| Aromatase binding | + | 0.5236 | 52.36% |
| PPAR gamma | + | 0.5606 | 56.06% |
| Honey bee toxicity | - | 0.8710 | 87.10% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9772 | 97.72% |
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 | 99.71% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.57% | 91.49% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 94.95% | 98.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.32% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.64% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.48% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.16% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.68% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.66% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.91% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.68% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.64% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.05% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.90% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.89% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132576261 |
| LOTUS | LTS0044889 |
| wikiData | Q104171808 |