1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-5-(methylsulfonylmethyl)-2,4-dihydro-1H-anthracene-9,10-dione
| Internal ID | 86392e61-8515-457c-854e-30042e1b28a3 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-5-(methylsulfonylmethyl)-2,4-dihydro-1H-anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O10S/c1-18(25)16(23)12-11(15(22)17(18)24)14(21)10-7(19)4-8(28-2)6(5-29(3,26)27)9(10)13(12)20/h4,15-17,19,22-25H,5H2,1-3H3 |
| InChI Key | QBQNVMMIXPFCBF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O10S |
| Molecular Weight | 428.40 g/mol |
| Exact Mass | 428.07771800 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -1.53 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.8058 | 80.58% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5103 | 51.03% |
| OATP2B1 inhibitior | - | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.8897 | 88.97% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6466 | 64.66% |
| P-glycoprotein inhibitior | - | 0.7977 | 79.77% |
| P-glycoprotein substrate | - | 0.7215 | 72.15% |
| CYP3A4 substrate | + | 0.5811 | 58.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | - | 0.7361 | 73.61% |
| CYP2C9 inhibition | - | 0.6701 | 67.01% |
| CYP2C19 inhibition | - | 0.6699 | 66.99% |
| CYP2D6 inhibition | - | 0.8658 | 86.58% |
| CYP1A2 inhibition | - | 0.5699 | 56.99% |
| CYP2C8 inhibition | - | 0.6156 | 61.56% |
| CYP inhibitory promiscuity | - | 0.6836 | 68.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5000 | 50.00% |
| Carcinogenicity (trinary) | Non-required | 0.6314 | 63.14% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | - | 0.8764 | 87.64% |
| Skin irritation | - | 0.7752 | 77.52% |
| Skin corrosion | - | 0.9116 | 91.16% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7149 | 71.49% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7179 | 71.79% |
| skin sensitisation | - | 0.8147 | 81.47% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6022 | 60.22% |
| Acute Oral Toxicity (c) | III | 0.5887 | 58.87% |
| Estrogen receptor binding | + | 0.6541 | 65.41% |
| Androgen receptor binding | + | 0.5721 | 57.21% |
| Thyroid receptor binding | - | 0.7297 | 72.97% |
| Glucocorticoid receptor binding | + | 0.6542 | 65.42% |
| Aromatase binding | - | 0.6218 | 62.18% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7580 | 75.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.26% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.66% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.75% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.03% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.05% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.85% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.44% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.25% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.07% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.06% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.90% | 92.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.47% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.16% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.13% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.12% | 96.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.48% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 85115770 |
| LOTUS | LTS0061716 |
| wikiData | Q105217957 |