1,3,6,8-Tetrahydroxy-2-[(1S)-1-methoxyhexyl]anthracene-9,10-dione
| Internal ID | 0b23ff49-477f-4f0f-9d7d-c3c43f75742a |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,3,6,8-tetrahydroxy-2-[(1S)-1-methoxyhexyl]anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O7/c1-3-4-5-6-15(28-2)18-14(24)9-12-17(21(18)27)20(26)16-11(19(12)25)7-10(22)8-13(16)23/h7-9,15,22-24,27H,3-6H2,1-2H3/t15-/m0/s1 |
| InChI Key | RNOYIZPXILLZCR-HNNXBMFYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H22O7 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| Averantin 1?-methyl ether |
| CHEMBL2071289 |
| AKOS040735147 |
| (s)-1,3,6,8-tetrahydroxy-2-(1-methoxyhexyl)-anthracene-9,10-dione |
| 1,3,6,8-TETRAHYDROXY-2-[(1S)-1-METHOXYHEXYL]ANTHRACENE-9,10-DIONE |
![2D Structure of 1,3,6,8-Tetrahydroxy-2-[(1S)-1-methoxyhexyl]anthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1368-tetrahydroxy-2-1s-1-methoxyhexylanthracene-910-dione.jpg "2D Structure of 1,3,6,8-Tetrahydroxy-2-[(1S)-1-methoxyhexyl]anthracene-9,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9730 | 97.30% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8253 | 82.53% |
| OATP2B1 inhibitior | - | 0.5649 | 56.49% |
| OATP1B1 inhibitior | + | 0.8611 | 86.11% |
| OATP1B3 inhibitior | + | 0.9079 | 90.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | - | 0.8261 | 82.61% |
| P-glycoprotein inhibitior | - | 0.6424 | 64.24% |
| P-glycoprotein substrate | - | 0.6829 | 68.29% |
| CYP3A4 substrate | + | 0.5693 | 56.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7906 | 79.06% |
| CYP3A4 inhibition | + | 0.5373 | 53.73% |
| CYP2C9 inhibition | - | 0.6672 | 66.72% |
| CYP2C19 inhibition | - | 0.6364 | 63.64% |
| CYP2D6 inhibition | - | 0.7201 | 72.01% |
| CYP1A2 inhibition | + | 0.7741 | 77.41% |
| CYP2C8 inhibition | - | 0.5692 | 56.92% |
| CYP inhibitory promiscuity | + | 0.5737 | 57.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8711 | 87.11% |
| Carcinogenicity (trinary) | Non-required | 0.7190 | 71.90% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.5226 | 52.26% |
| Skin irritation | - | 0.7477 | 74.77% |
| Skin corrosion | - | 0.8796 | 87.96% |
| Ames mutagenesis | + | 0.5246 | 52.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6097 | 60.97% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8899 | 88.99% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6464 | 64.64% |
| Acute Oral Toxicity (c) | III | 0.5629 | 56.29% |
| Estrogen receptor binding | + | 0.8502 | 85.02% |
| Androgen receptor binding | + | 0.7009 | 70.09% |
| Thyroid receptor binding | - | 0.5360 | 53.60% |
| Glucocorticoid receptor binding | + | 0.8557 | 85.57% |
| Aromatase binding | + | 0.5979 | 59.79% |
| PPAR gamma | + | 0.8371 | 83.71% |
| Honey bee toxicity | - | 0.9149 | 91.49% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6413 | 64.13% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 99.39% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.94% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.88% | 90.71% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 90.75% | 96.12% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.58% | 91.49% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.52% | 95.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.24% | 89.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.17% | 92.68% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.04% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.10% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.03% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.79% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.64% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.26% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.40% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.14% | 96.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.65% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.59% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 70684687 |
| LOTUS | LTS0194228 |
| wikiData | Q105241692 |