[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6R)-3-hydroxy-2-(2-hydroxy-3-methyl-6-propan-2-ylphenoxy)-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxyoxan-4-yl]oxy-2-methyloxan-3-yl] (2R)-2-methylbutanoate
| Internal ID | 186ba9c8-0bb6-450b-8193-ea243f67de4a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6R)-3-hydroxy-2-(2-hydroxy-3-methyl-6-propan-2-ylphenoxy)-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxyoxan-4-yl]oxy-2-methyloxan-3-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(OC(C(C1O)O)OC2C(C(OC(C2OC(=O)C(=CC)C)C)OC3=C(C=CC(=C3O)C)C(C)C)O)C |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C(=C\C)/C)C)OC3=C(C=CC(=C3O)C)C(C)C)O)C |
| InChI | InChI=1S/C32H48O12/c1-10-15(5)29(37)41-25-18(8)39-31(23(35)22(25)34)44-28-24(36)32(40-19(9)26(28)42-30(38)16(6)11-2)43-27-20(14(3)4)13-12-17(7)21(27)33/h11-15,18-19,22-26,28,31-36H,10H2,1-9H3/b16-11-/t15-,18-,19-,22-,23-,24-,25+,26-,28-,31+,32+/m1/s1 |
| InChI Key | IRGPTPGPJKFEHB-VUQZZHKDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O12 |
| Molecular Weight | 624.70 g/mol |
| Exact Mass | 624.31457696 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6R)-3-hydroxy-2-(2-hydroxy-3-methyl-6-propan-2-ylphenoxy)-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxyoxan-4-yl]oxy-2-methyloxan-3-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/af015380-8538-11ee-9e36-ab09df02bc47.jpg "2D Structure of [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6R)-3-hydroxy-2-(2-hydroxy-3-methyl-6-propan-2-ylphenoxy)-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxyoxan-4-yl]oxy-2-methyloxan-3-yl] (2R)-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.74% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.88% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.76% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.65% | 95.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.77% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.21% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.74% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.05% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.70% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.11% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.82% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.51% | 99.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.77% | 96.37% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.71% | 96.47% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.69% | 93.65% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.12% | 99.15% |
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 | 163186414 |
| LOTUS | LTS0130493 |
| wikiData | Q105118824 |