2,3-Dihydroxyanthracene-9,10-Dione
| Internal ID | ff1715d0-a2ec-433a-8734-5a76534d6468 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2,3-dihydroxyanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H8O4/c15-11-5-9-10(6-12(11)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6,15-16H |
| InChI Key | KQSBZNJFKWOQQK-UHFFFAOYSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C14H8O4 |
| Molecular Weight | 240.21 g/mol |
| Exact Mass | 240.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 2,3-Dioxyanthrachinon |
| SCHEMBL2769983 |
| 9,10-dihydroxy-2,3-anthraquinone |
| BDBM50400182 |
| 2,3‐dihydroxyanthracene‐9,10‐dione (Ligand 2) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | - | 0.6874 | 68.74% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8167 | 81.67% |
| OATP2B1 inhibitior | - | 0.7113 | 71.13% |
| OATP1B1 inhibitior | + | 0.9591 | 95.91% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8895 | 88.95% |
| P-glycoprotein inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein substrate | - | 0.9937 | 99.37% |
| CYP3A4 substrate | - | 0.7340 | 73.40% |
| CYP2C9 substrate | - | 0.8404 | 84.04% |
| CYP2D6 substrate | - | 0.7469 | 74.69% |
| CYP3A4 inhibition | - | 0.8887 | 88.87% |
| CYP2C9 inhibition | + | 0.6369 | 63.69% |
| CYP2C19 inhibition | - | 0.8517 | 85.17% |
| CYP2D6 inhibition | - | 0.8180 | 81.80% |
| CYP1A2 inhibition | + | 0.8396 | 83.96% |
| CYP2C8 inhibition | - | 0.9800 | 98.00% |
| CYP inhibitory promiscuity | - | 0.8459 | 84.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8593 | 85.93% |
| Carcinogenicity (trinary) | Warning | 0.5713 | 57.13% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | + | 0.9959 | 99.59% |
| Skin irritation | + | 0.7670 | 76.70% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9057 | 90.57% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.5285 | 52.85% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6253 | 62.53% |
| Acute Oral Toxicity (c) | III | 0.6803 | 68.03% |
| Estrogen receptor binding | + | 0.8625 | 86.25% |
| Androgen receptor binding | + | 0.7573 | 75.73% |
| Thyroid receptor binding | + | 0.5498 | 54.98% |
| Glucocorticoid receptor binding | + | 0.9100 | 91.00% |
| Aromatase binding | + | 0.8021 | 80.21% |
| PPAR gamma | + | 0.5934 | 59.34% |
| Honey bee toxicity | - | 0.8025 | 80.25% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 | 96.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.67% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.53% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.07% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.84% | 82.69% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.22% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.96% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.16% | 89.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.36% | 96.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.27% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.22% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11031986 |
| LOTUS | LTS0018548 |
| wikiData | Q43685794 |