1,3-Dihydroxy-6-hydroxymethyl-7-methoxyanthraquinone
| Internal ID | c32c89a4-ba20-4a9b-b0b1-a6d7022baee2 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,3-dihydroxy-6-(hydroxymethyl)-7-methoxyanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12O6/c1-22-13-5-10-9(2-7(13)6-17)15(20)11-3-8(18)4-12(19)14(11)16(10)21/h2-5,17-19H,6H2,1H3 |
| InChI Key | CECIGAJNAXVKLD-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H12O6 |
| Molecular Weight | 300.26 g/mol |
| Exact Mass | 300.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.37 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 1,3-dihydroxy-6-(hydroxymethyl)-7-methoxyanthracene-9,10-dione |
| RefChem:72685 |
| SCHEMBL16226212 |
| CHEBI:202436 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9755 | 97.55% |
| Caco-2 | + | 0.6953 | 69.53% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7792 | 77.92% |
| OATP2B1 inhibitior | - | 0.5666 | 56.66% |
| OATP1B1 inhibitior | + | 0.9125 | 91.25% |
| OATP1B3 inhibitior | + | 0.9142 | 91.42% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8436 | 84.36% |
| P-glycoprotein inhibitior | - | 0.9147 | 91.47% |
| P-glycoprotein substrate | - | 0.8840 | 88.40% |
| CYP3A4 substrate | + | 0.5267 | 52.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7944 | 79.44% |
| CYP3A4 inhibition | - | 0.7227 | 72.27% |
| CYP2C9 inhibition | + | 0.6161 | 61.61% |
| CYP2C19 inhibition | - | 0.5143 | 51.43% |
| CYP2D6 inhibition | - | 0.8889 | 88.89% |
| CYP1A2 inhibition | + | 0.7705 | 77.05% |
| CYP2C8 inhibition | - | 0.6625 | 66.25% |
| CYP inhibitory promiscuity | + | 0.6481 | 64.81% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8553 | 85.53% |
| Carcinogenicity (trinary) | Non-required | 0.7024 | 70.24% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | + | 0.8784 | 87.84% |
| Skin irritation | - | 0.7380 | 73.80% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6635 | 66.35% |
| Micronuclear | + | 0.5759 | 57.59% |
| Hepatotoxicity | + | 0.5728 | 57.28% |
| skin sensitisation | - | 0.8269 | 82.69% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6461 | 64.61% |
| Acute Oral Toxicity (c) | III | 0.6670 | 66.70% |
| Estrogen receptor binding | + | 0.8799 | 87.99% |
| Androgen receptor binding | - | 0.5560 | 55.60% |
| Thyroid receptor binding | - | 0.5589 | 55.89% |
| Glucocorticoid receptor binding | + | 0.9354 | 93.54% |
| Aromatase binding | + | 0.7449 | 74.49% |
| PPAR gamma | + | 0.7779 | 77.79% |
| Honey bee toxicity | - | 0.8719 | 87.19% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6649 | 66.49% |
| Fish aquatic toxicity | + | 0.9443 | 94.43% |
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 | 96.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.97% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.12% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.42% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.72% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.42% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.27% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.72% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.68% | 98.75% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.74% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.48% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.90% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.42% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.65% | 90.20% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.64% | 92.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11415345 |
| LOTUS | LTS0011412 |
| wikiData | Q77371333 |