methyl 3-[3,6-dihydroxy-5-oxo-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a-dihydro-2H-furo[3,2-b]furan-6-yl]-3-(4-hydroxyphenyl)propanoate
| Internal ID | ccfdaa3f-0c69-4097-a4c5-796db301cb9d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | methyl 3-[3,6-dihydroxy-5-oxo-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a-dihydro-2H-furo[3,2-b]furan-6-yl]-3-(4-hydroxyphenyl)propanoate |
| SMILES (Canonical) | COC(=O)CC(C1=CC=C(C=C1)O)C2(C(=O)OC3C2(OCC3O)OC4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | COC(=O)CC(C1=CC=C(C=C1)O)C2(C(=O)OC3C2(OCC3O)OC4C(C(C(C(O4)CO)O)O)O)O |
| InChI | InChI=1S/C22H28O14/c1-32-14(26)6-11(9-2-4-10(24)5-3-9)21(31)20(30)35-18-12(25)8-33-22(18,21)36-19-17(29)16(28)15(27)13(7-23)34-19/h2-5,11-13,15-19,23-25,27-29,31H,6-8H2,1H3 |
| InChI Key | IWKUCGXPQSYUMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O14 |
| Molecular Weight | 516.40 g/mol |
| Exact Mass | 516.14790556 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | -2.90 |
| There are no found synonyms. |
![2D Structure of methyl 3-[3,6-dihydroxy-5-oxo-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a-dihydro-2H-furo[3,2-b]furan-6-yl]-3-(4-hydroxyphenyl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9bd13e80-85f9-11ee-9d75-d1f29775a8d1.jpg "2D Structure of methyl 3-[3,6-dihydroxy-5-oxo-6a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a-dihydro-2H-furo[3,2-b]furan-6-yl]-3-(4-hydroxyphenyl)propanoate")
| 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 | 99.26% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.21% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.99% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.34% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.29% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.25% | 98.95% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.09% | 95.83% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.05% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.69% | 93.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.28% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.99% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.85% | 95.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.32% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.07% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.87% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.99% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.92% | 86.92% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.33% | 94.80% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.00% | 85.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.17% | 96.90% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.06% | 94.00% |
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.
| Viburnum wrightii |
| PubChem | 78111452 |
| LOTUS | LTS0120690 |
| wikiData | Q105121703 |