1,2,3,6,8-Pentahydroxy-7-(1-methoxyethyl)anthracene-9,10-dione
| Internal ID | 6db5121a-4c65-4cc8-91cb-e3253d3d3f80 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,2,3,6,8-pentahydroxy-7-(1-methoxyethyl)anthracene-9,10-dione |
| SMILES (Canonical) | CC(C1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3C2=O)O)O)O)O)OC |
| SMILES (Isomeric) | CC(C1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3C2=O)O)O)O)O)OC |
| InChI | InChI=1S/C17H14O8/c1-5(25-2)10-8(18)3-6-11(15(10)22)16(23)12-7(13(6)20)4-9(19)14(21)17(12)24/h3-5,18-19,21-22,24H,1-2H3 |
| InChI Key | VNAWZSWHDQAJAB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O8 |
| Molecular Weight | 346.30 g/mol |
| Exact Mass | 346.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9509 | 95.09% |
| Caco-2 | - | 0.5661 | 56.61% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6790 | 67.90% |
| OATP2B1 inhibitior | - | 0.7013 | 70.13% |
| OATP1B1 inhibitior | + | 0.8312 | 83.12% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9351 | 93.51% |
| P-glycoprotein inhibitior | - | 0.8468 | 84.68% |
| P-glycoprotein substrate | - | 0.9226 | 92.26% |
| CYP3A4 substrate | - | 0.5568 | 55.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8299 | 82.99% |
| CYP3A4 inhibition | - | 0.7022 | 70.22% |
| CYP2C9 inhibition | - | 0.7641 | 76.41% |
| CYP2C19 inhibition | - | 0.8779 | 87.79% |
| CYP2D6 inhibition | - | 0.8169 | 81.69% |
| CYP1A2 inhibition | + | 0.8569 | 85.69% |
| CYP2C8 inhibition | - | 0.9217 | 92.17% |
| CYP inhibitory promiscuity | - | 0.7158 | 71.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9075 | 90.75% |
| Carcinogenicity (trinary) | Non-required | 0.5768 | 57.68% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | + | 0.7501 | 75.01% |
| Skin irritation | - | 0.5882 | 58.82% |
| Skin corrosion | - | 0.8530 | 85.30% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6666 | 66.66% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8225 | 82.25% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4918 | 49.18% |
| Acute Oral Toxicity (c) | III | 0.5883 | 58.83% |
| Estrogen receptor binding | + | 0.6828 | 68.28% |
| Androgen receptor binding | + | 0.5745 | 57.45% |
| Thyroid receptor binding | - | 0.5966 | 59.66% |
| Glucocorticoid receptor binding | + | 0.6557 | 65.57% |
| Aromatase binding | - | 0.5355 | 53.55% |
| PPAR gamma | + | 0.6279 | 62.79% |
| Honey bee toxicity | - | 0.8656 | 86.56% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9747 | 97.47% |
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 | 98.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.59% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.75% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.68% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.86% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.60% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.22% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.15% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.98% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.92% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.06% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.02% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 80.44% | 90.71% |
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 | 23244603 |
| LOTUS | LTS0026284 |
| wikiData | Q104199609 |