1,8-Dihydroxy-3,5,7-trimethoxy-2-methylanthraquinone
| Internal ID | 62be0dda-7f6a-4123-9a56-900217eaf551 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,8-dihydroxy-3,5,7-trimethoxy-2-methylanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O7/c1-7-9(23-2)5-8-12(15(7)19)18(22)14-13(16(8)20)10(24-3)6-11(25-4)17(14)21/h5-6,19,21H,1-4H3 |
| InChI Key | WWDUPUJXVZJSDJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H16O7 |
| Molecular Weight | 344.30 g/mol |
| Exact Mass | 344.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.21 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.6721 | 67.21% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8104 | 81.04% |
| OATP2B1 inhibitior | - | 0.7163 | 71.63% |
| OATP1B1 inhibitior | + | 0.8795 | 87.95% |
| OATP1B3 inhibitior | + | 0.7963 | 79.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6888 | 68.88% |
| P-glycoprotein inhibitior | - | 0.7082 | 70.82% |
| P-glycoprotein substrate | - | 0.8617 | 86.17% |
| CYP3A4 substrate | - | 0.5287 | 52.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7976 | 79.76% |
| CYP3A4 inhibition | - | 0.8430 | 84.30% |
| CYP2C9 inhibition | - | 0.8526 | 85.26% |
| CYP2C19 inhibition | - | 0.8521 | 85.21% |
| CYP2D6 inhibition | - | 0.8259 | 82.59% |
| CYP1A2 inhibition | + | 0.8940 | 89.40% |
| CYP2C8 inhibition | - | 0.7080 | 70.80% |
| CYP inhibitory promiscuity | - | 0.7081 | 70.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8895 | 88.95% |
| Carcinogenicity (trinary) | Non-required | 0.5451 | 54.51% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | + | 0.8359 | 83.59% |
| Skin irritation | - | 0.6817 | 68.17% |
| Skin corrosion | - | 0.9632 | 96.32% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7856 | 78.56% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6430 | 64.30% |
| skin sensitisation | - | 0.9215 | 92.15% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6570 | 65.70% |
| Acute Oral Toxicity (c) | II | 0.5649 | 56.49% |
| Estrogen receptor binding | + | 0.8267 | 82.67% |
| Androgen receptor binding | - | 0.6047 | 60.47% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7447 | 74.47% |
| Aromatase binding | + | 0.6530 | 65.30% |
| PPAR gamma | + | 0.5732 | 57.32% |
| Honey bee toxicity | - | 0.9102 | 91.02% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9782 | 97.82% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.71% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.15% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.22% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.84% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.62% | 91.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.12% | 96.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.42% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.09% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.47% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.30% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.30% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.97% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.63% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129650753 |
| LOTUS | LTS0172863 |
| wikiData | Q105313942 |