5,12-Naphthacenedione, 11-hydroxy-1,10-dimethoxy-8-methyl-
| Internal ID | 36174870-4368-4f1b-877d-3dca2b281d25 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 11-hydroxy-1,10-dimethoxy-8-methyltetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H16O5/c1-10-7-11-9-13-18(20(23)16(11)15(8-10)26-3)21(24)17-12(19(13)22)5-4-6-14(17)25-2/h4-9,23H,1-3H3 |
| InChI Key | XLDXVNRWUFCXFC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H16O5 |
| Molecular Weight | 348.30 g/mol |
| Exact Mass | 348.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| XR-651 |
| 5,12-Naphthacenedione, 11-hydroxy-1,10-dimethoxy-8-methyl- |
| SCHEMBL16226501 |
| DTXSID00435111 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.8353 | 83.53% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8427 | 84.27% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9033 | 90.33% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.7749 | 77.49% |
| P-glycoprotein substrate | - | 0.7875 | 78.75% |
| CYP3A4 substrate | + | 0.5684 | 56.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7976 | 79.76% |
| CYP3A4 inhibition | - | 0.7772 | 77.72% |
| CYP2C9 inhibition | - | 0.9475 | 94.75% |
| CYP2C19 inhibition | - | 0.9159 | 91.59% |
| CYP2D6 inhibition | - | 0.8685 | 86.85% |
| CYP1A2 inhibition | + | 0.9361 | 93.61% |
| CYP2C8 inhibition | + | 0.5303 | 53.03% |
| CYP inhibitory promiscuity | - | 0.7704 | 77.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7829 | 78.29% |
| Carcinogenicity (trinary) | Non-required | 0.5780 | 57.80% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | + | 0.8408 | 84.08% |
| Skin irritation | - | 0.7529 | 75.29% |
| Skin corrosion | - | 0.9863 | 98.63% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5165 | 51.65% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9615 | 96.15% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7348 | 73.48% |
| Acute Oral Toxicity (c) | II | 0.8018 | 80.18% |
| Estrogen receptor binding | + | 0.9265 | 92.65% |
| Androgen receptor binding | + | 0.6159 | 61.59% |
| Thyroid receptor binding | + | 0.5994 | 59.94% |
| Glucocorticoid receptor binding | + | 0.8208 | 82.08% |
| Aromatase binding | + | 0.6151 | 61.51% |
| PPAR gamma | + | 0.7333 | 73.33% |
| Honey bee toxicity | - | 0.9015 | 90.15% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9708 | 97.08% |
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 | 98.24% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.08% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.21% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.69% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.60% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.51% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.42% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.62% | 96.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.73% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.29% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.21% | 96.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.86% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.71% | 93.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.24% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.24% | 99.15% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.43% | 100.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.35% | 91.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.35% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10066319 |
| LOTUS | LTS0044716 |
| wikiData | Q77563811 |