[5-(1,2-Dihydroxyethyl)-4-hydroxy-2-[1-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)hexoxy]oxolan-3-yl] acetate
| Internal ID | 19d35b90-178c-40cf-8f42-2b6e449e3c79 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | [5-(1,2-dihydroxyethyl)-4-hydroxy-2-[1-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)hexoxy]oxolan-3-yl] acetate |
| SMILES (Canonical) | CCCCCC(C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)OC4C(C(C(O4)C(CO)O)O)OC(=O)C |
| SMILES (Isomeric) | CCCCCC(C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)OC4C(C(C(O4)C(CO)O)O)OC(=O)C |
| InChI | InChI=1S/C28H32O13/c1-3-4-5-6-18(40-28-27(39-11(2)30)25(38)26(41-28)17(34)10-29)21-16(33)9-14-20(24(21)37)23(36)19-13(22(14)35)7-12(31)8-15(19)32/h7-9,17-18,25-29,31-34,37-38H,3-6,10H2,1-2H3 |
| InChI Key | RUWRWSMREJGOBH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32O13 |
| Molecular Weight | 576.50 g/mol |
| Exact Mass | 576.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [5-(1,2-Dihydroxyethyl)-4-hydroxy-2-[1-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)hexoxy]oxolan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/77e037e0-85f2-11ee-9057-2daea1dab579.jpg "2D Structure of [5-(1,2-Dihydroxyethyl)-4-hydroxy-2-[1-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)hexoxy]oxolan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.63% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.68% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.42% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.17% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.92% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.56% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.41% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.77% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.55% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.56% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.38% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.33% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.46% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.66% | 96.90% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.41% | 97.29% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.22% | 96.37% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.90% | 92.68% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.86% | 96.21% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.69% | 95.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.54% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.99% | 91.19% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.37% | 97.53% |
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 | 162930490 |
| LOTUS | LTS0186934 |
| wikiData | Q104196961 |