Anthraquinone base + 1O, MeOH
| Internal ID | 454ae337-1b9f-4f1a-88c9-b449a6b4b508 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1-hydroxy-6-(hydroxymethyl)anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H10O4/c16-7-8-4-5-9-11(6-8)14(18)10-2-1-3-12(17)13(10)15(9)19/h1-6,16-17H,7H2 |
| InChI Key | DGGHVFUGMGGLON-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H10O4 |
| Molecular Weight | 254.24 g/mol |
| Exact Mass | 254.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 1-hydroxy-6-hydroxymethyl anthraquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.6044 | 60.44% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8394 | 83.94% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.8936 | 89.36% |
| OATP1B3 inhibitior | + | 0.9205 | 92.05% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8278 | 82.78% |
| P-glycoprotein inhibitior | - | 0.9559 | 95.59% |
| P-glycoprotein substrate | - | 0.8632 | 86.32% |
| CYP3A4 substrate | - | 0.5861 | 58.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8175 | 81.75% |
| CYP3A4 inhibition | - | 0.8002 | 80.02% |
| CYP2C9 inhibition | + | 0.6266 | 62.66% |
| CYP2C19 inhibition | + | 0.5293 | 52.93% |
| CYP2D6 inhibition | - | 0.8081 | 80.81% |
| CYP1A2 inhibition | + | 0.8384 | 83.84% |
| CYP2C8 inhibition | - | 0.8816 | 88.16% |
| CYP inhibitory promiscuity | - | 0.6164 | 61.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7598 | 75.98% |
| Carcinogenicity (trinary) | Non-required | 0.5962 | 59.62% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | + | 0.9252 | 92.52% |
| Skin irritation | - | 0.5589 | 55.89% |
| Skin corrosion | - | 0.9805 | 98.05% |
| Ames mutagenesis | + | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8940 | 89.40% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7924 | 79.24% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4870 | 48.70% |
| Acute Oral Toxicity (c) | II | 0.4692 | 46.92% |
| Estrogen receptor binding | + | 0.8338 | 83.38% |
| Androgen receptor binding | + | 0.8060 | 80.60% |
| Thyroid receptor binding | - | 0.6127 | 61.27% |
| Glucocorticoid receptor binding | + | 0.8750 | 87.50% |
| Aromatase binding | + | 0.8056 | 80.56% |
| PPAR gamma | + | 0.8683 | 86.83% |
| Honey bee toxicity | - | 0.8582 | 85.82% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9549 | 95.49% |
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 | 99.46% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.59% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.52% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.28% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.27% | 99.15% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.36% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.04% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.71% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.51% | 96.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.88% | 96.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.84% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.81% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.34% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.28% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44595036 |
| LOTUS | LTS0015287 |
| wikiData | Q104978654 |