1-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione
| Internal ID | b57f337f-015d-4735-83c2-5fb459008b8c |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=CC4=C3C(=O)C5=C(C4=O)C=C(C=C5O)C)OC)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=CC4=C3C(=O)C5=C(C4=O)C=C(C=C5O)C)OC)CO)O)O)O)O)O |
| InChI | InChI=1S/C28H32O14/c1-9-4-12-17(14(30)5-9)22(34)18-13(20(12)32)6-11(38-3)7-15(18)40-28-26(24(36)21(33)16(8-29)41-28)42-27-25(37)23(35)19(31)10(2)39-27/h4-7,10,16,19,21,23-31,33,35-37H,8H2,1-3H3 |
| InChI Key | NRPBXUJRUSZFHP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32O14 |
| Molecular Weight | 592.50 g/mol |
| Exact Mass | 592.17920569 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of 1-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9e68d3c0-8631-11ee-ae54-0de7f9758ea6.jpg "2D Structure of 1-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.76% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.35% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.92% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.56% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.50% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.03% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.38% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.00% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.67% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.95% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.43% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.39% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.21% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.73% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.89% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.35% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.36% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.42% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.28% | 91.07% |
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.
To see more specific details click the taxa you are interested in.
| Rhamnus formosana |
| PubChem | 163013191 |
| LOTUS | LTS0073870 |
| wikiData | Q105184737 |