[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-6-(2-hydroxy-3-methyl-6-propan-2-ylphenoxy)-2-methyl-5-(3-methylbutanoyloxy)oxan-3-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 8b1c0c5d-a65b-4f24-9220-16099eb3a295 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-6-(2-hydroxy-3-methyl-6-propan-2-ylphenoxy)-2-methyl-5-(3-methylbutanoyloxy)oxan-3-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(OC(C(C1OC2C(C(C(C(O2)C)O)OC(=O)C(=CC)C)O)OC(=O)CC(C)C)OC3=C(C=CC(=C3O)C)C(C)C)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)C)O)OC(=O)/C(=C\C)/C)O)OC(=O)CC(C)C)OC3=C(C=CC(=C3O)C)C(C)C)C |
| InChI | InChI=1S/C37H54O13/c1-12-19(7)34(42)47-29-23(11)45-37(49-30-24(18(5)6)15-14-21(9)26(30)39)33(46-25(38)16-17(3)4)32(29)50-36-28(41)31(27(40)22(10)44-36)48-35(43)20(8)13-2/h12-15,17-18,22-23,27-29,31-33,36-37,39-41H,16H2,1-11H3/b19-12-,20-13-/t22-,23-,27+,28-,29+,31+,32+,33-,36+,37+/m1/s1 |
| InChI Key | BYAWQQAKKDWFPZ-TXHVFJLUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H54O13 |
| Molecular Weight | 706.80 g/mol |
| Exact Mass | 706.35644177 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-6-(2-hydroxy-3-methyl-6-propan-2-ylphenoxy)-2-methyl-5-(3-methylbutanoyloxy)oxan-3-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/e73f69c0-85dd-11ee-84de-ad7c76007950.jpg "2D Structure of [(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-6-(2-hydroxy-3-methyl-6-propan-2-ylphenoxy)-2-methyl-5-(3-methylbutanoyloxy)oxan-3-yl] (Z)-2-methylbut-2-enoate")
| 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 | 99.06% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.97% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.78% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.03% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.69% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.54% | 99.15% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.06% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.96% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.10% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.95% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.56% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.99% | 90.71% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.83% | 89.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.66% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.02% | 95.64% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.50% | 91.07% |
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.
| Melampodium divaricatum |
| PubChem | 100938425 |
| LOTUS | LTS0148848 |
| wikiData | Q104949075 |