(S)-2,5-dihydroxy-2-methyl-1,2,3,4-tetrahydroanthracene-9,10-dione
| Internal ID | 5686457a-a540-44c9-adb9-ecb195d683fa |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (3S)-3,8-dihydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14O4/c1-15(19)6-5-8-10(7-15)13(17)9-3-2-4-11(16)12(9)14(8)18/h2-4,16,19H,5-7H2,1H3/t15-/m0/s1 |
| InChI Key | UMDRSNSHWZXDOT-HNNXBMFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H14O4 |
| Molecular Weight | 258.27 g/mol |
| Exact Mass | 258.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7588 | 75.88% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8841 | 88.41% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9333 | 93.33% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7819 | 78.19% |
| BSEP inhibitior | - | 0.9108 | 91.08% |
| P-glycoprotein inhibitior | - | 0.9693 | 96.93% |
| P-glycoprotein substrate | - | 0.8840 | 88.40% |
| CYP3A4 substrate | + | 0.5602 | 56.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8422 | 84.22% |
| CYP3A4 inhibition | - | 0.7253 | 72.53% |
| CYP2C9 inhibition | - | 0.7603 | 76.03% |
| CYP2C19 inhibition | - | 0.7503 | 75.03% |
| CYP2D6 inhibition | - | 0.8356 | 83.56% |
| CYP1A2 inhibition | + | 0.5499 | 54.99% |
| CYP2C8 inhibition | - | 0.9002 | 90.02% |
| CYP inhibitory promiscuity | - | 0.8718 | 87.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8511 | 85.11% |
| Carcinogenicity (trinary) | Non-required | 0.5279 | 52.79% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | + | 0.6060 | 60.60% |
| Skin irritation | - | 0.6140 | 61.40% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7086 | 70.86% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7095 | 70.95% |
| skin sensitisation | - | 0.7334 | 73.34% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8392 | 83.92% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7837 | 78.37% |
| Acute Oral Toxicity (c) | III | 0.5074 | 50.74% |
| Estrogen receptor binding | + | 0.7433 | 74.33% |
| Androgen receptor binding | + | 0.6923 | 69.23% |
| Thyroid receptor binding | - | 0.6223 | 62.23% |
| Glucocorticoid receptor binding | + | 0.7405 | 74.05% |
| Aromatase binding | - | 0.6136 | 61.36% |
| PPAR gamma | + | 0.7885 | 78.85% |
| Honey bee toxicity | - | 0.9515 | 95.15% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 97.94% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.93% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.59% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.78% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.37% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.95% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.66% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.50% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.76% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.17% | 93.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.16% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.57% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.75% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.69% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.32% | 96.09% |
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 | 146682562 |
| LOTUS | LTS0063175 |
| wikiData | Q105275497 |