4,6,11-Trihydroxy-9-propyltetracene-5,12-dione
| Internal ID | 084cda19-f25a-4284-833e-7a9ecdb4c725 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 1,6,11-trihydroxy-8-propyltetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H16O5/c1-2-4-10-7-8-11-13(9-10)20(25)16-17(18(11)23)21(26)15-12(19(16)24)5-3-6-14(15)22/h3,5-9,22-23,25H,2,4H2,1H3 |
| InChI Key | YFRSOTKZPUMXIQ-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) | 94.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | - | 0.6029 | 60.29% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8288 | 82.88% |
| OATP2B1 inhibitior | - | 0.5594 | 55.94% |
| OATP1B1 inhibitior | + | 0.8931 | 89.31% |
| OATP1B3 inhibitior | + | 0.9619 | 96.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5544 | 55.44% |
| P-glycoprotein inhibitior | - | 0.8218 | 82.18% |
| P-glycoprotein substrate | + | 0.5238 | 52.38% |
| CYP3A4 substrate | + | 0.5389 | 53.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7875 | 78.75% |
| CYP3A4 inhibition | - | 0.8533 | 85.33% |
| CYP2C9 inhibition | + | 0.7244 | 72.44% |
| CYP2C19 inhibition | - | 0.5410 | 54.10% |
| CYP2D6 inhibition | - | 0.7641 | 76.41% |
| CYP1A2 inhibition | + | 0.8866 | 88.66% |
| CYP2C8 inhibition | + | 0.4718 | 47.18% |
| CYP inhibitory promiscuity | - | 0.6439 | 64.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7875 | 78.75% |
| Carcinogenicity (trinary) | Non-required | 0.5335 | 53.35% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | + | 0.5257 | 52.57% |
| Skin irritation | - | 0.6491 | 64.91% |
| Skin corrosion | - | 0.8872 | 88.72% |
| Ames mutagenesis | + | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6284 | 62.84% |
| Micronuclear | - | 0.5741 | 57.41% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8460 | 84.60% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6403 | 64.03% |
| Acute Oral Toxicity (c) | III | 0.8213 | 82.13% |
| Estrogen receptor binding | + | 0.7834 | 78.34% |
| Androgen receptor binding | + | 0.7804 | 78.04% |
| Thyroid receptor binding | - | 0.5556 | 55.56% |
| Glucocorticoid receptor binding | + | 0.8916 | 89.16% |
| Aromatase binding | + | 0.6216 | 62.16% |
| PPAR gamma | + | 0.8667 | 86.67% |
| Honey bee toxicity | - | 0.9221 | 92.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 | 99.63% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.04% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.91% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.27% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.44% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.35% | 86.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 87.76% | 96.37% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.74% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.43% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.78% | 83.57% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.92% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.12% | 93.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.02% | 95.93% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.87% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.26% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57381513 |
| LOTUS | LTS0121961 |
| wikiData | Q77560242 |