1,8-Dihydroxy-3-[4-hydroxy-3-(hydroxymethyl)but-2-enoxy]-6-methylanthracene-9,10-dione
| Internal ID | 1254cbdf-ada1-4c03-84e7-5f7019a5c23b |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,8-dihydroxy-3-[4-hydroxy-3-(hydroxymethyl)but-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(CO)CO |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OCC=C(CO)CO |
| InChI | InChI=1S/C20H18O7/c1-10-4-13-17(15(23)5-10)20(26)18-14(19(13)25)6-12(7-16(18)24)27-3-2-11(8-21)9-22/h2,4-7,21-24H,3,8-9H2,1H3 |
| InChI Key | KXYDNSYCGHPPDC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O7 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.47 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1,8-Dihydroxy-3-[4-hydroxy-3-(hydroxymethyl)but-2-enoxy]-6-methylanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/18-dihydroxy-3-4-hydroxy-3-hydroxymethylbut-2-enoxy-6-methylanthracene-910-dione.jpg "2D Structure of 1,8-Dihydroxy-3-[4-hydroxy-3-(hydroxymethyl)but-2-enoxy]-6-methylanthracene-9,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9742 | 97.42% |
| Caco-2 | - | 0.6622 | 66.22% |
| Blood Brain Barrier | - | 0.7129 | 71.29% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8130 | 81.30% |
| OATP2B1 inhibitior | - | 0.5661 | 56.61% |
| OATP1B1 inhibitior | + | 0.9128 | 91.28% |
| OATP1B3 inhibitior | + | 0.9546 | 95.46% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | - | 0.4929 | 49.29% |
| P-glycoprotein inhibitior | - | 0.6423 | 64.23% |
| P-glycoprotein substrate | - | 0.9234 | 92.34% |
| CYP3A4 substrate | + | 0.5338 | 53.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8178 | 81.78% |
| CYP3A4 inhibition | - | 0.5952 | 59.52% |
| CYP2C9 inhibition | + | 0.5624 | 56.24% |
| CYP2C19 inhibition | + | 0.6290 | 62.90% |
| CYP2D6 inhibition | - | 0.7191 | 71.91% |
| CYP1A2 inhibition | + | 0.8119 | 81.19% |
| CYP2C8 inhibition | - | 0.6936 | 69.36% |
| CYP inhibitory promiscuity | + | 0.7967 | 79.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8854 | 88.54% |
| Carcinogenicity (trinary) | Non-required | 0.6768 | 67.68% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.5141 | 51.41% |
| Skin irritation | - | 0.7891 | 78.91% |
| Skin corrosion | - | 0.9546 | 95.46% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4013 | 40.13% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6710 | 67.10% |
| skin sensitisation | - | 0.7414 | 74.14% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7685 | 76.85% |
| Acute Oral Toxicity (c) | III | 0.5199 | 51.99% |
| Estrogen receptor binding | + | 0.8977 | 89.77% |
| Androgen receptor binding | + | 0.6713 | 67.13% |
| Thyroid receptor binding | - | 0.5931 | 59.31% |
| Glucocorticoid receptor binding | + | 0.8494 | 84.94% |
| Aromatase binding | + | 0.7880 | 78.80% |
| PPAR gamma | + | 0.7851 | 78.51% |
| Honey bee toxicity | - | 0.8668 | 86.68% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 96.70% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.08% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.79% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.83% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.88% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.81% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.12% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.05% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.30% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.29% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.36% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.29% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.71% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.59% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.47% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10642887 |
| LOTUS | LTS0189618 |
| wikiData | Q105147584 |