2-(Dimethoxymethyl)-1-hydroxyanthracene-9,10-dione
| Internal ID | 91f5d7cc-8a37-4fb8-8bb5-95a964840416 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 2-(dimethoxymethyl)-1-hydroxyanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14O5/c1-21-17(22-2)12-8-7-11-13(16(12)20)15(19)10-6-4-3-5-9(10)14(11)18/h3-8,17,20H,1-2H3 |
| InChI Key | UKQFUVNIVHRGHH-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C17H14O5 |
| Molecular Weight | 298.29 g/mol |
| Exact Mass | 298.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| RefChem:84681 |
| CHEBI:220668 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.6566 | 65.66% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8361 | 83.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8976 | 89.76% |
| OATP1B3 inhibitior | + | 0.9613 | 96.13% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7544 | 75.44% |
| P-glycoprotein inhibitior | - | 0.4348 | 43.48% |
| P-glycoprotein substrate | - | 0.8695 | 86.95% |
| CYP3A4 substrate | - | 0.5260 | 52.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8335 | 83.35% |
| CYP3A4 inhibition | - | 0.9080 | 90.80% |
| CYP2C9 inhibition | - | 0.7432 | 74.32% |
| CYP2C19 inhibition | - | 0.9602 | 96.02% |
| CYP2D6 inhibition | - | 0.9086 | 90.86% |
| CYP1A2 inhibition | + | 0.7672 | 76.72% |
| CYP2C8 inhibition | - | 0.9026 | 90.26% |
| CYP inhibitory promiscuity | - | 0.8406 | 84.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7856 | 78.56% |
| Carcinogenicity (trinary) | Non-required | 0.5870 | 58.70% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | + | 0.7699 | 76.99% |
| Skin irritation | - | 0.6530 | 65.30% |
| Skin corrosion | - | 0.9804 | 98.04% |
| Ames mutagenesis | + | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6713 | 67.13% |
| Micronuclear | + | 0.8033 | 80.33% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9619 | 96.19% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6978 | 69.78% |
| Acute Oral Toxicity (c) | II | 0.8801 | 88.01% |
| Estrogen receptor binding | + | 0.8233 | 82.33% |
| Androgen receptor binding | + | 0.6963 | 69.63% |
| Thyroid receptor binding | + | 0.5221 | 52.21% |
| Glucocorticoid receptor binding | + | 0.7406 | 74.06% |
| Aromatase binding | + | 0.7133 | 71.33% |
| PPAR gamma | + | 0.6304 | 63.04% |
| Honey bee toxicity | - | 0.8038 | 80.38% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9903 | 99.03% |
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 | 98.85% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.40% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 88.25% | 96.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.35% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.75% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.71% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.57% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.28% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.51% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.26% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 133561627 |
| LOTUS | LTS0156278 |
| wikiData | Q104198316 |