1,2,3,4,8-pentahydroxy-6-methoxy-3,5-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione
| Internal ID | 2a1649cf-5533-4ffa-a149-117514665785 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,2,3,4,8-pentahydroxy-6-methoxy-3,5-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione |
| SMILES (Canonical) | CC1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(C(C(C3O)(C)O)O)O)O)OC |
| SMILES (Isomeric) | CC1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(C(C(C3O)(C)O)O)O)O)OC |
| InChI | InChI=1S/C17H18O8/c1-5-7(25-3)4-6(18)9-8(5)12(19)11-10(13(9)20)14(21)16(23)17(2,24)15(11)22/h4,14-16,18,21-24H,1-3H3 |
| InChI Key | GDVHJTZXSHIXNF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18O8 |
| Molecular Weight | 350.30 g/mol |
| Exact Mass | 350.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -0.77 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | - | 0.7547 | 75.47% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7141 | 71.41% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9254 | 92.54% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7435 | 74.35% |
| P-glycoprotein inhibitior | - | 0.8388 | 83.88% |
| P-glycoprotein substrate | - | 0.8517 | 85.17% |
| CYP3A4 substrate | + | 0.5682 | 56.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8342 | 83.42% |
| CYP3A4 inhibition | - | 0.7096 | 70.96% |
| CYP2C9 inhibition | - | 0.6027 | 60.27% |
| CYP2C19 inhibition | - | 0.7388 | 73.88% |
| CYP2D6 inhibition | - | 0.8500 | 85.00% |
| CYP1A2 inhibition | + | 0.6479 | 64.79% |
| CYP2C8 inhibition | - | 0.7075 | 70.75% |
| CYP inhibitory promiscuity | + | 0.5069 | 50.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9297 | 92.97% |
| Carcinogenicity (trinary) | Non-required | 0.5508 | 55.08% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.7034 | 70.34% |
| Skin irritation | - | 0.6324 | 63.24% |
| Skin corrosion | - | 0.9085 | 90.85% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5968 | 59.68% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7000 | 70.00% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4845 | 48.45% |
| Acute Oral Toxicity (c) | III | 0.5296 | 52.96% |
| Estrogen receptor binding | + | 0.7984 | 79.84% |
| Androgen receptor binding | + | 0.5527 | 55.27% |
| Thyroid receptor binding | - | 0.5941 | 59.41% |
| Glucocorticoid receptor binding | + | 0.6506 | 65.06% |
| Aromatase binding | - | 0.5208 | 52.08% |
| PPAR gamma | + | 0.6566 | 65.66% |
| Honey bee toxicity | - | 0.8119 | 81.19% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 95.95% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.31% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.94% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.86% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.95% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.70% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.62% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.35% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.70% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.55% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.46% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.53% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.28% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.26% | 96.90% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.26% | 99.15% |
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 | 163076515 |
| LOTUS | LTS0154738 |
| wikiData | Q105006974 |