[5-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 2-methylbutanoate
| Internal ID | 9ef20537-8324-41dc-84be-be10cd5abeca |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OCC1(COC(C1O)OC2C(C(C(OC2OC3=CC=C(C=C3)CO)CO)O)O)O |
| SMILES (Isomeric) | CCC(C)C(=O)OCC1(COC(C1O)OC2C(C(C(OC2OC3=CC=C(C=C3)CO)CO)O)O)O |
| InChI | InChI=1S/C23H34O12/c1-3-12(2)20(29)31-10-23(30)11-32-22(19(23)28)35-18-17(27)16(26)15(9-25)34-21(18)33-14-6-4-13(8-24)5-7-14/h4-7,12,15-19,21-22,24-28,30H,3,8-11H2,1-2H3 |
| InChI Key | PWDKTMDATTYHBL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O12 |
| Molecular Weight | 502.50 g/mol |
| Exact Mass | 502.20502652 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of [5-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4126e000-85ff-11ee-b9f1-65e77995124b.jpg "2D Structure of [5-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.52% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.09% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.85% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.27% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.47% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.83% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.58% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.70% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.18% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.22% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.93% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.62% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.55% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.42% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.10% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.61% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.25% | 91.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.02% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.19% | 86.92% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.02% | 100.00% |
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.
| Cucurbita pepo |
| PubChem | 73044005 |
| LOTUS | LTS0044659 |
| wikiData | Q105215774 |