[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzoate
| Internal ID | d91ebd69-8d26-425f-b550-613381d50ddc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzoate |
| SMILES (Canonical) | CC(=CCC1=CC(=CC(=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)CC=C(C)C)C(=O)OC4C(C(C(C(O4)CO)O)O)O)C |
| SMILES (Isomeric) | CC(=CCC1=CC(=CC(=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)CC=C(C)C)C(=O)OC4C(C(C(C(O4)CO)O)O)O)C |
| InChI | InChI=1S/C34H50O17/c1-14(2)5-7-16-9-18(31(45)51-34-29(44)25(40)23(38)20(11-35)48-34)10-17(8-6-15(3)4)30(16)50-33-28(43)26(41)24(39)21(49-33)13-47-32-27(42)22(37)19(36)12-46-32/h5-6,9-10,19-29,32-44H,7-8,11-13H2,1-4H3 |
| InChI Key | BEQMGDOMVDJCAS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H50O17 |
| Molecular Weight | 730.70 g/mol |
| Exact Mass | 730.30480012 g/mol |
| Topological Polar Surface Area (TPSA) | 275.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/97020c90-8626-11ee-b2ab-39ea98924f7a.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzoate")
| 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 | 98.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.98% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.78% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.20% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.01% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.45% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.86% | 89.34% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.97% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.59% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.22% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.16% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.16% | 91.49% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.10% | 91.24% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.97% | 95.83% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.77% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.77% | 90.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.31% | 96.90% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.17% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.15% | 92.62% |
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.
| Anodendron affine |
| PubChem | 85445822 |
| LOTUS | LTS0223268 |
| wikiData | Q104935023 |