[(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-7-(methoxymethyl)-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate
| Internal ID | 0679749e-bd80-4a3e-85c8-203e7d23bac2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-7-(methoxymethyl)-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC1C2C(CC(C2(COC)O)OC(=O)C)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O |
| SMILES (Isomeric) | CC(C)CC(=O)O[C@H]1[C@H]2[C@](C[C@@H]([C@@]2(COC)O)OC(=O)C)(C(=CO1)COC(=O)[C@@H](C(C)C)OC(=O)CC(C)C)O |
| InChI | InChI=1S/C28H44O12/c1-15(2)9-21(30)39-23(17(5)6)25(32)36-12-19-13-37-26(40-22(31)10-16(3)4)24-27(19,33)11-20(38-18(7)29)28(24,34)14-35-8/h13,15-17,20,23-24,26,33-34H,9-12,14H2,1-8H3/t20-,23+,24-,26-,27-,28+/m0/s1 |
| InChI Key | IXNNZGPEYDVEBJ-KXGVUDBXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O12 |
| Molecular Weight | 572.60 g/mol |
| Exact Mass | 572.28327683 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-7-(methoxymethyl)-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/67f1dab0-861f-11ee-bce3-c3d0d488836b.jpg "2D Structure of [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-7-(methoxymethyl)-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.46% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.07% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.69% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.14% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.32% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.35% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.90% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.63% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.97% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.32% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.77% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.32% | 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.
| Valeriana jatamansi |
| PubChem | 163041695 |
| LOTUS | LTS0170809 |
| wikiData | Q105122293 |