Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate
| Internal ID | 55f1a5f9-1d53-4c51-8554-1d96f8f862d3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H62O23/c1-25(2)18-49(48(63)65-24-28-10-15-30(16-11-28)67-46-42(61)39(58)37(56)32(21-51)69-46,72-47-43(62)40(59)44(33(22-52)70-47)71-34(53)17-12-26-6-4-3-5-7-26)19-35(54)64-23-27-8-13-29(14-9-27)66-45-41(60)38(57)36(55)31(20-50)68-45/h3-17,25,31-33,36-47,50-52,55-62H,18-24H2,1-2H3 |
| InChI Key | KEGAFEYNHDLHCA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C49H62O23 |
| Molecular Weight | 1019.00 g/mol |
| Exact Mass | 1018.36818822 g/mol |
| Topological Polar Surface Area (TPSA) | 357.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/e9bedfe0-8692-11ee-ab12-dda3ca262184.jpg "2D Structure of Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.98% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.07% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.70% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.37% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.92% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.23% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.23% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.13% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.12% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.31% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.52% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.70% | 94.73% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.67% | 94.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.74% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.35% | 93.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.29% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.70% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.32% | 89.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.58% | 94.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.62% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.98% | 89.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.43% | 90.00% |
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.
| Gymnadenia conopsea |
| PubChem | 73064382 |
| LOTUS | LTS0200800 |
| wikiData | Q105139951 |