1-(Hydroxymethyl)anthracene-9,10-dione
| Internal ID | 93af1739-f88a-457a-9524-ea0f30ce1d9b |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1-(hydroxymethyl)anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H10O3/c16-8-9-4-3-7-12-13(9)15(18)11-6-2-1-5-10(11)14(12)17/h1-7,16H,8H2 |
| InChI Key | BMTMWCVGAVWDRA-UHFFFAOYSA-N |
| Popularity | 80 references in papers |
| Molecular Formula | C15H10O3 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| P6SQC9WK2G |
| Hydroxymethyl-9,10-anthracenedione |
| 638128-47-9 |
| 1-(Hydroxymethyl)-9,10-anthracenedione |
| 9,10-Anthracenedione, 1-(hydroxymethyl)- |
| Oxymethylanthrachinone |
| UNII-P6SQC9WK2G |
| SCHEMBL431678 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.6559 | 65.59% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8413 | 84.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9503 | 95.03% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7493 | 74.93% |
| P-glycoprotein inhibitior | - | 0.9510 | 95.10% |
| P-glycoprotein substrate | - | 0.9387 | 93.87% |
| CYP3A4 substrate | - | 0.6279 | 62.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7771 | 77.71% |
| CYP3A4 inhibition | - | 0.9023 | 90.23% |
| CYP2C9 inhibition | + | 0.5586 | 55.86% |
| CYP2C19 inhibition | + | 0.5783 | 57.83% |
| CYP2D6 inhibition | - | 0.7323 | 73.23% |
| CYP1A2 inhibition | + | 0.9229 | 92.29% |
| CYP2C8 inhibition | - | 0.9761 | 97.61% |
| CYP inhibitory promiscuity | - | 0.7686 | 76.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7598 | 75.98% |
| Carcinogenicity (trinary) | Non-required | 0.6789 | 67.89% |
| Eye corrosion | - | 0.9735 | 97.35% |
| Eye irritation | + | 0.7649 | 76.49% |
| Skin irritation | - | 0.6069 | 60.69% |
| Skin corrosion | - | 0.9777 | 97.77% |
| Ames mutagenesis | + | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8583 | 85.83% |
| Micronuclear | - | 0.5402 | 54.02% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | - | 0.6414 | 64.14% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6864 | 68.64% |
| Acute Oral Toxicity (c) | III | 0.4994 | 49.94% |
| Estrogen receptor binding | + | 0.8705 | 87.05% |
| Androgen receptor binding | + | 0.5344 | 53.44% |
| Thyroid receptor binding | - | 0.6036 | 60.36% |
| Glucocorticoid receptor binding | + | 0.7047 | 70.47% |
| Aromatase binding | + | 0.7871 | 78.71% |
| PPAR gamma | + | 0.8003 | 80.03% |
| Honey bee toxicity | - | 0.8574 | 85.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9129 | 91.29% |
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 | 97.69% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.36% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.30% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.15% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.13% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.46% | 82.69% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.43% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.47% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.42% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.51% | 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 | 21847321 |
| LOTUS | LTS0113838 |
| wikiData | Q104938561 |