1,8-dihydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enoxy]-6-methylanthracene-9,10-dione
| Internal ID | a3c82159-1b75-4a8e-a9ef-9f024eba684c |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,8-dihydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enoxy]-6-methylanthracene-9,10-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OCC=C(C)CO |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC/C=C(\C)/CO |
| InChI | InChI=1S/C20H18O6/c1-10(9-21)3-4-26-12-7-14-18(16(23)8-12)20(25)17-13(19(14)24)5-11(2)6-15(17)22/h3,5-8,21-23H,4,9H2,1-2H3/b10-3+ |
| InChI Key | ODMZVWPIDGYXBZ-XCVCLJGOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| SCHEMBL16226934 |
![2D Structure of 1,8-dihydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enoxy]-6-methylanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/18-dihydroxy-3-e-4-hydroxy-3-methylbut-2-enoxy-6-methylanthracene-910-dione.jpg "2D Structure of 1,8-dihydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enoxy]-6-methylanthracene-9,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.5679 | 56.79% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8240 | 82.40% |
| OATP2B1 inhibitior | - | 0.7083 | 70.83% |
| OATP1B1 inhibitior | + | 0.9234 | 92.34% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4641 | 46.41% |
| P-glycoprotein inhibitior | - | 0.7438 | 74.38% |
| P-glycoprotein substrate | - | 0.9213 | 92.13% |
| CYP3A4 substrate | + | 0.5424 | 54.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8178 | 81.78% |
| CYP3A4 inhibition | - | 0.5297 | 52.97% |
| CYP2C9 inhibition | + | 0.5897 | 58.97% |
| CYP2C19 inhibition | + | 0.7219 | 72.19% |
| CYP2D6 inhibition | - | 0.5559 | 55.59% |
| CYP1A2 inhibition | + | 0.8596 | 85.96% |
| CYP2C8 inhibition | - | 0.6715 | 67.15% |
| CYP inhibitory promiscuity | + | 0.7598 | 75.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8423 | 84.23% |
| Carcinogenicity (trinary) | Non-required | 0.6712 | 67.12% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.5894 | 58.94% |
| Skin irritation | - | 0.8030 | 80.30% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | + | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5419 | 54.19% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6835 | 68.35% |
| skin sensitisation | - | 0.7609 | 76.09% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7841 | 78.41% |
| Acute Oral Toxicity (c) | III | 0.5543 | 55.43% |
| Estrogen receptor binding | + | 0.9051 | 90.51% |
| Androgen receptor binding | + | 0.6792 | 67.92% |
| Thyroid receptor binding | - | 0.6976 | 69.76% |
| Glucocorticoid receptor binding | + | 0.8893 | 88.93% |
| Aromatase binding | + | 0.7495 | 74.95% |
| PPAR gamma | + | 0.8813 | 88.13% |
| Honey bee toxicity | - | 0.8628 | 86.28% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.40% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.74% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.18% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.63% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.85% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.19% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.68% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.33% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.96% | 94.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.93% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.41% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.36% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.07% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.17% | 96.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.58% | 92.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10784306 |
| LOTUS | LTS0142610 |
| wikiData | Q105189929 |