1-(9,10-Dioxoanthracen-1-yl)-3-(3-hydroxypropyl)-2-propylanthracene-9,10-dione
| Internal ID | 356941ed-3fd6-41f9-a982-067406064204 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroxypropyl)-2-propylanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H26O5/c1-2-9-20-19(10-8-17-35)18-27-30(34(39)24-14-6-4-12-22(24)32(27)37)28(20)25-15-7-16-26-29(25)33(38)23-13-5-3-11-21(23)31(26)36/h3-7,11-16,18,35H,2,8-10,17H2,1H3 |
| InChI Key | PWLHQPSTGRDVIG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H26O5 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.8429 | 84.29% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8963 | 89.63% |
| OATP2B1 inhibitior | - | 0.7135 | 71.35% |
| OATP1B1 inhibitior | + | 0.8738 | 87.38% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6829 | 68.29% |
| BSEP inhibitior | + | 0.9572 | 95.72% |
| P-glycoprotein inhibitior | + | 0.8350 | 83.50% |
| P-glycoprotein substrate | - | 0.6536 | 65.36% |
| CYP3A4 substrate | + | 0.5051 | 50.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6979 | 69.79% |
| CYP3A4 inhibition | - | 0.6754 | 67.54% |
| CYP2C9 inhibition | - | 0.6755 | 67.55% |
| CYP2C19 inhibition | - | 0.6868 | 68.68% |
| CYP2D6 inhibition | - | 0.8455 | 84.55% |
| CYP1A2 inhibition | + | 0.6463 | 64.63% |
| CYP2C8 inhibition | + | 0.4450 | 44.50% |
| CYP inhibitory promiscuity | - | 0.8699 | 86.99% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6924 | 69.24% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.8177 | 81.77% |
| Skin irritation | - | 0.8032 | 80.32% |
| Skin corrosion | - | 0.9707 | 97.07% |
| Ames mutagenesis | + | 0.6909 | 69.09% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8414 | 84.14% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5910 | 59.10% |
| skin sensitisation | - | 0.9041 | 90.41% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6246 | 62.46% |
| Acute Oral Toxicity (c) | III | 0.6527 | 65.27% |
| Estrogen receptor binding | + | 0.7573 | 75.73% |
| Androgen receptor binding | + | 0.7330 | 73.30% |
| Thyroid receptor binding | - | 0.6296 | 62.96% |
| Glucocorticoid receptor binding | + | 0.7794 | 77.94% |
| Aromatase binding | - | 0.5841 | 58.41% |
| PPAR gamma | + | 0.6228 | 62.28% |
| Honey bee toxicity | - | 0.9512 | 95.12% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 | 99.57% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.14% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.85% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.69% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.17% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.53% | 94.73% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.52% | 82.69% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.07% | 91.49% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.52% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.50% | 96.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.28% | 95.83% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.54% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.51% | 99.23% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.03% | 96.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.92% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.16% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.39% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.35% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.91% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.34% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163195762 |
| LOTUS | LTS0110683 |
| wikiData | Q105215890 |