2-[1-[5-(1,2-Dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxyhexyl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione
| Internal ID | eeecc2ef-7400-42eb-9aca-a4a360bee2ca |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2-[1-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxyhexyl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H30O12/c1-2-3-4-5-16(37-26-24(36)23(35)25(38-26)15(31)9-27)19-14(30)8-12-18(22(19)34)21(33)17-11(20(12)32)6-10(28)7-13(17)29/h6-8,15-16,23-31,34-36H,2-5,9H2,1H3 |
| InChI Key | UDEJSRNTKLJXPT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30O12 |
| Molecular Weight | 534.50 g/mol |
| Exact Mass | 534.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 0.72 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[1-[5-(1,2-Dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxyhexyl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b4b1c3a0-848c-11ee-bedb-51cf1f43cbdc.jpg "2D Structure of 2-[1-[5-(1,2-Dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxyhexyl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9066 | 90.66% |
| Caco-2 | - | 0.9011 | 90.11% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7181 | 71.81% |
| OATP2B1 inhibitior | - | 0.5813 | 58.13% |
| OATP1B1 inhibitior | + | 0.8571 | 85.71% |
| OATP1B3 inhibitior | + | 0.9247 | 92.47% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7792 | 77.92% |
| BSEP inhibitior | - | 0.4550 | 45.50% |
| P-glycoprotein inhibitior | - | 0.6054 | 60.54% |
| P-glycoprotein substrate | - | 0.5906 | 59.06% |
| CYP3A4 substrate | + | 0.6716 | 67.16% |
| CYP2C9 substrate | - | 0.8377 | 83.77% |
| CYP2D6 substrate | - | 0.8477 | 84.77% |
| CYP3A4 inhibition | - | 0.5648 | 56.48% |
| CYP2C9 inhibition | - | 0.7435 | 74.35% |
| CYP2C19 inhibition | - | 0.6571 | 65.71% |
| CYP2D6 inhibition | - | 0.9081 | 90.81% |
| CYP1A2 inhibition | - | 0.5962 | 59.62% |
| CYP2C8 inhibition | + | 0.5346 | 53.46% |
| CYP inhibitory promiscuity | - | 0.7297 | 72.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6452 | 64.52% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.8948 | 89.48% |
| Skin irritation | - | 0.6880 | 68.80% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6476 | 64.76% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5466 | 54.66% |
| skin sensitisation | - | 0.8535 | 85.35% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5770 | 57.70% |
| Acute Oral Toxicity (c) | III | 0.6089 | 60.89% |
| Estrogen receptor binding | + | 0.8215 | 82.15% |
| Androgen receptor binding | + | 0.6319 | 63.19% |
| Thyroid receptor binding | - | 0.5265 | 52.65% |
| Glucocorticoid receptor binding | + | 0.5611 | 56.11% |
| Aromatase binding | + | 0.6232 | 62.32% |
| PPAR gamma | + | 0.6478 | 64.78% |
| Honey bee toxicity | - | 0.8764 | 87.64% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5383 | 53.83% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 | 99.48% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.11% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.60% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.22% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.09% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.58% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.41% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.09% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.70% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.93% | 96.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.53% | 92.68% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.37% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.30% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.10% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.99% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.93% | 96.21% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.26% | 96.90% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.23% | 96.37% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.46% | 93.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.37% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.83% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.22% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163066033 |
| LOTUS | LTS0108857 |
| wikiData | Q104198082 |