3,4-Dihydroxy-5-[[6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl]oxy]benzaldehyde
| Internal ID | 13c66a69-cc17-422d-9a86-92df9ce2f6fd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-(5-formyl-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)C=O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)C=O |
| InChI | InChI=1S/C20H20O13/c21-5-7-1-9(22)15(26)12(2-7)32-20-18(29)17(28)16(27)13(33-20)6-31-19(30)8-3-10(23)14(25)11(24)4-8/h1-5,13,16-18,20,22-29H,6H2/t13-,16-,17+,18-,20-/m1/s1 |
| InChI Key | SVCSAQHJACEOFN-JQAJVKEVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O13 |
| Molecular Weight | 468.40 g/mol |
| Exact Mass | 468.09039069 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | -0.90 |
| 3,4-Dihydroxy-5-[[6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl]oxy]benzaldehyde |
| 115355-99-2 |
![2D Structure of 3,4-Dihydroxy-5-[[6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl]oxy]benzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/34-dihydroxy-5-6-o-345-trihydroxybenzoyl-beta-d-glucopyranosyloxybenzaldehyde.jpg "2D Structure of 3,4-Dihydroxy-5-[[6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl]oxy]benzaldehyde")
| 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 | 98.83% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 96.72% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.25% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.00% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.64% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.37% | 95.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.23% | 96.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.98% | 83.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.15% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.01% | 94.73% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 89.71% | 98.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.75% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.77% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.83% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.31% | 92.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.16% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.27% | 95.89% |
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.
| Castanea mollissima |
| Drummondita calida |
| PubChem | 163037236 |
| LOTUS | LTS0217956 |
| wikiData | Q105235810 |