1-Methoxy-9-propyltetracene-6,11-dione
| Internal ID | 8474413e-ebd7-420e-8acf-9742322b986b |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 7-methoxy-2-propyltetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H18O3/c1-3-5-13-8-9-15-17(10-13)22(24)18-11-14-6-4-7-20(25-2)16(14)12-19(18)21(15)23/h4,6-12H,3,5H2,1-2H3 |
| InChI Key | XBHNJMNWFZKVNS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H18O3 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| CHEMBL2024356 |
| CHEBI:204150 |
| 7-methoxy-2-propyltetracene-5,12-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8283 | 82.83% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8596 | 85.96% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9406 | 94.06% |
| OATP1B3 inhibitior | + | 0.9745 | 97.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8257 | 82.57% |
| P-glycoprotein inhibitior | + | 0.8147 | 81.47% |
| P-glycoprotein substrate | + | 0.5880 | 58.80% |
| CYP3A4 substrate | + | 0.5599 | 55.99% |
| CYP2C9 substrate | - | 0.6241 | 62.41% |
| CYP2D6 substrate | + | 0.3920 | 39.20% |
| CYP3A4 inhibition | - | 0.9391 | 93.91% |
| CYP2C9 inhibition | + | 0.6289 | 62.89% |
| CYP2C19 inhibition | - | 0.6127 | 61.27% |
| CYP2D6 inhibition | - | 0.8652 | 86.52% |
| CYP1A2 inhibition | + | 0.9634 | 96.34% |
| CYP2C8 inhibition | + | 0.6340 | 63.40% |
| CYP inhibitory promiscuity | + | 0.5574 | 55.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8096 | 80.96% |
| Carcinogenicity (trinary) | Non-required | 0.4869 | 48.69% |
| Eye corrosion | - | 0.9520 | 95.20% |
| Eye irritation | - | 0.7329 | 73.29% |
| Skin irritation | - | 0.8649 | 86.49% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | + | 0.5463 | 54.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8163 | 81.63% |
| Micronuclear | - | 0.6741 | 67.41% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8422 | 84.22% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5256 | 52.56% |
| Acute Oral Toxicity (c) | III | 0.7525 | 75.25% |
| Estrogen receptor binding | + | 0.8567 | 85.67% |
| Androgen receptor binding | + | 0.8871 | 88.71% |
| Thyroid receptor binding | - | 0.6152 | 61.52% |
| Glucocorticoid receptor binding | + | 0.7876 | 78.76% |
| Aromatase binding | + | 0.6219 | 62.19% |
| PPAR gamma | + | 0.7704 | 77.04% |
| Honey bee toxicity | - | 0.8540 | 85.40% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 | 99.40% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 96.97% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.50% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.48% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.31% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.74% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.52% | 94.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.87% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.51% | 96.00% |
| CHEMBL240 | Q12809 | HERG | 87.11% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.83% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.46% | 90.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.04% | 90.71% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.57% | 94.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.55% | 92.08% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.34% | 96.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.16% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.96% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57381514 |
| LOTUS | LTS0154078 |
| wikiData | Q77384179 |