1-[5-[6-Acetyl-5-hydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]-1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
| Internal ID | f011f5e1-4a0d-4a4a-8e1a-33960c513c39 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 1-[5-[6-acetyl-5-hydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]-1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone |
| SMILES (Canonical) | CC1=CC2=C(C=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)C4=C5C=C(C(=C(C5=C(C=C4)OC6C(C(C(C(O6)CO)O)O)O)O)C(=O)C)C |
| SMILES (Isomeric) | CC1=CC2=C(C=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)C4=C5C=C(C(=C(C5=C(C=C4)OC6C(C(C(C(O6)CO)O)O)O)O)C(=O)C)C |
| InChI | InChI=1S/C38H42O16/c1-13-9-19-17(5-7-21(27(19)31(45)25(13)15(3)41)51-37-35(49)33(47)29(43)23(11-39)53-37)18-6-8-22(28-20(18)10-14(2)26(16(4)42)32(28)46)52-38-36(50)34(48)30(44)24(12-40)54-38/h5-10,23-24,29-30,33-40,43-50H,11-12H2,1-4H3 |
| InChI Key | VNVKFFMGRBLOQQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H42O16 |
| Molecular Weight | 754.70 g/mol |
| Exact Mass | 754.24728525 g/mol |
| Topological Polar Surface Area (TPSA) | 273.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of 1-[5-[6-Acetyl-5-hydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]-1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/7a34aa00-85ba-11ee-bef1-99f5b0627e68.jpg "2D Structure of 1-[5-[6-Acetyl-5-hydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]-1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone")
| 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 | 98.66% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.26% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.77% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.73% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.24% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.73% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.47% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.28% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.50% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.83% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.05% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.05% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.10% | 96.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.44% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.48% | 95.89% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.47% | 93.65% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.68% | 97.21% |
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.
| Rumex patientia |
| PubChem | 162921573 |
| LOTUS | LTS0090382 |
| wikiData | Q105289962 |