[4-[[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate
| Internal ID | 73485e3d-876f-423b-b55f-3cda3aea7bbc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [4-[[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2C(CC(C2(C)O)O)C(=CO1)COC3C(C(C(C(O3)CO)O)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C2C(CC(C2(C)O)O)C(=CO1)COC3C(C(C(C(O3)CO)O)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C25H38O13/c1-6-11(2)22(31)38-23-18-15(7-17(29)25(18,5)32)14(9-33-23)10-34-24-21(36-13(4)28)20(35-12(3)27)19(30)16(8-26)37-24/h9,11,15-21,23-24,26,29-30,32H,6-8,10H2,1-5H3 |
| InChI Key | LDDUHYKAAYRTBL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O13 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.23124126 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of [4-[[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7ef51010-8600-11ee-bf0b-43c6491c71af.jpg "2D Structure of [4-[[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.03% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.73% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.56% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.60% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.95% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.74% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.32% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.78% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.15% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.72% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.69% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.12% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.00% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.79% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.68% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.36% | 96.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.07% | 86.92% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.19% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.90% | 82.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.48% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.33% | 95.56% |
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 ayavacense |
| PubChem | 85277705 |
| LOTUS | LTS0198507 |
| wikiData | Q105150181 |