Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate
| Internal ID | 5fe39f8b-e24b-47bc-893a-b70743b89316 |
| 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-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate |
| SMILES (Canonical) | CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O |
| InChI | InChI=1S/C40H56O22/c1-18(2)11-40(62-38-35(53)32(50)29(47)25(15-43)61-38,39(54)56-17-20-5-9-22(10-6-20)58-37-34(52)31(49)28(46)24(14-42)60-37)12-26(44)55-16-19-3-7-21(8-4-19)57-36-33(51)30(48)27(45)23(13-41)59-36/h3-10,18,23-25,27-38,41-43,45-53H,11-17H2,1-2H3 |
| InChI Key | QUCKZYFUROTIBC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O22 |
| Molecular Weight | 888.90 g/mol |
| Exact Mass | 888.32632341 g/mol |
| Topological Polar Surface Area (TPSA) | 351.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/a441d2e0-84eb-11ee-aa30-ebe3e3e323dc.jpg "2D Structure of Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate")
| 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 | 98.21% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.27% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.17% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.49% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.40% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.07% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.52% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.79% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.57% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.83% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.82% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.13% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.58% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.44% | 85.31% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.09% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.45% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.10% | 86.33% |
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.
| Bletilla striata |
| Dactylorhiza hatagirea |
| Gymnadenia conopsea |
| PubChem | 85279153 |
| LOTUS | LTS0231789 |
| wikiData | Q105228082 |