1,3,6,8-Tetrahydroxy-2-(1-methoxyethyl)anthracene-9,10-dione
| Internal ID | 7004b414-245c-4fb0-87ac-3f9a3110c1ed |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,3,6,8-tetrahydroxy-2-(1-methoxyethyl)anthracene-9,10-dione |
| SMILES (Canonical) | CC(C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)OC |
| SMILES (Isomeric) | CC(C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)OC |
| InChI | InChI=1S/C17H14O7/c1-6(24-2)12-11(20)5-9-14(16(12)22)17(23)13-8(15(9)21)3-7(18)4-10(13)19/h3-6,18-20,22H,1-2H3 |
| InChI Key | YUVCACNTQJHROF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O7 |
| Molecular Weight | 330.29 g/mol |
| Exact Mass | 330.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | + | 0.6166 | 61.66% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8069 | 80.69% |
| OATP2B1 inhibitior | - | 0.7037 | 70.37% |
| OATP1B1 inhibitior | + | 0.8595 | 85.95% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9268 | 92.68% |
| P-glycoprotein inhibitior | - | 0.7870 | 78.70% |
| P-glycoprotein substrate | - | 0.9030 | 90.30% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8223 | 82.23% |
| CYP3A4 inhibition | - | 0.6379 | 63.79% |
| CYP2C9 inhibition | + | 0.6162 | 61.62% |
| CYP2C19 inhibition | - | 0.5844 | 58.44% |
| CYP2D6 inhibition | - | 0.7030 | 70.30% |
| CYP1A2 inhibition | + | 0.9060 | 90.60% |
| CYP2C8 inhibition | - | 0.8422 | 84.22% |
| CYP inhibitory promiscuity | + | 0.5387 | 53.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8396 | 83.96% |
| Carcinogenicity (trinary) | Non-required | 0.6507 | 65.07% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | + | 0.7554 | 75.54% |
| Skin irritation | - | 0.6182 | 61.82% |
| Skin corrosion | - | 0.9036 | 90.36% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6395 | 63.95% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6301 | 63.01% |
| skin sensitisation | - | 0.9207 | 92.07% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6314 | 63.14% |
| Acute Oral Toxicity (c) | II | 0.4839 | 48.39% |
| Estrogen receptor binding | + | 0.7867 | 78.67% |
| Androgen receptor binding | + | 0.5326 | 53.26% |
| Thyroid receptor binding | - | 0.5153 | 51.53% |
| Glucocorticoid receptor binding | + | 0.7441 | 74.41% |
| Aromatase binding | + | 0.5371 | 53.71% |
| PPAR gamma | + | 0.6489 | 64.89% |
| Honey bee toxicity | - | 0.7869 | 78.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9787 | 97.87% |
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 | 98.12% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.98% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.35% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.36% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.69% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.12% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.65% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.89% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 89.85% | 96.12% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.34% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.10% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.88% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.08% | 94.73% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.33% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.50% | 94.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.90% | 83.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.61% | 94.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.55% | 96.21% |
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 | 21603511 |
| LOTUS | LTS0000910 |
| wikiData | Q104202112 |