1,8-Dihydroxy-2-(1-hydroxyethyl)-6-methoxy-3-methylanthraquinone
| Internal ID | 27f7b9ab-f789-46f5-acf2-ffe09741a472 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,8-dihydroxy-2-(1-hydroxyethyl)-6-methoxy-3-methylanthracene-9,10-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1C(C)O)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1C(C)O)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC |
| InChI | InChI=1S/C18H16O6/c1-7-4-10-15(17(22)13(7)8(2)19)18(23)14-11(16(10)21)5-9(24-3)6-12(14)20/h4-6,8,19-20,22H,1-3H3 |
| InChI Key | RWBIDWXBAYKASZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H16O6 |
| Molecular Weight | 328.30 g/mol |
| Exact Mass | 328.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | + | 0.7107 | 71.07% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7898 | 78.98% |
| OATP2B1 inhibitior | - | 0.7078 | 70.78% |
| OATP1B1 inhibitior | + | 0.9153 | 91.53% |
| OATP1B3 inhibitior | - | 0.2210 | 22.10% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7764 | 77.64% |
| P-glycoprotein inhibitior | - | 0.7925 | 79.25% |
| P-glycoprotein substrate | - | 0.9191 | 91.91% |
| CYP3A4 substrate | + | 0.5061 | 50.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7789 | 77.89% |
| CYP3A4 inhibition | - | 0.6739 | 67.39% |
| CYP2C9 inhibition | - | 0.7324 | 73.24% |
| CYP2C19 inhibition | - | 0.8084 | 80.84% |
| CYP2D6 inhibition | - | 0.7715 | 77.15% |
| CYP1A2 inhibition | + | 0.8900 | 89.00% |
| CYP2C8 inhibition | - | 0.8406 | 84.06% |
| CYP inhibitory promiscuity | - | 0.5169 | 51.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8496 | 84.96% |
| Carcinogenicity (trinary) | Non-required | 0.6389 | 63.89% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | + | 0.5788 | 57.88% |
| Skin irritation | - | 0.7082 | 70.82% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | + | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6725 | 67.25% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5180 | 51.80% |
| skin sensitisation | - | 0.9346 | 93.46% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6330 | 63.30% |
| Acute Oral Toxicity (c) | II | 0.5080 | 50.80% |
| Estrogen receptor binding | + | 0.7900 | 79.00% |
| Androgen receptor binding | - | 0.5657 | 56.57% |
| Thyroid receptor binding | + | 0.5820 | 58.20% |
| Glucocorticoid receptor binding | + | 0.8040 | 80.40% |
| Aromatase binding | + | 0.5769 | 57.69% |
| PPAR gamma | + | 0.6309 | 63.09% |
| Honey bee toxicity | - | 0.8932 | 89.32% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9801 | 98.01% |
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 |
|---|---|---|---|---|
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 98.14% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.54% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.21% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.86% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.04% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.01% | 96.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.41% | 98.75% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.30% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.15% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.80% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.58% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.45% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.88% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.70% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.39% | 93.18% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.56% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.45% | 91.07% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.11% | 96.38% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.08% | 93.40% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.90% | 97.36% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.58% | 96.67% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.18% | 93.65% |
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 | 132934415 |
| LOTUS | LTS0204190 |
| wikiData | Q77521903 |