[(1S,4aS,6S,7S,7aS)-4-[[(2R,3R,4S,5R,6R)-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] 3-methylbutanoate
| Internal ID | ab3f1165-c13e-4e41-9ab5-ae46ad886c0e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [(1S,4aS,6S,7S,7aS)-4-[[(2R,3R,4S,5R,6R)-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] 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC1C2C(CC(C2(C)O)O)C(=CO1)COC3C(C(C(C(O3)CO)O)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(C)O)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C25H38O13/c1-11(2)6-18(30)38-23-19-15(7-17(29)25(19,5)32)14(9-33-23)10-34-24-22(36-13(4)28)21(35-12(3)27)20(31)16(8-26)37-24/h9,11,15-17,19-24,26,29,31-32H,6-8,10H2,1-5H3/t15-,16-,17+,19-,20-,21+,22-,23+,24-,25-/m1/s1 |
| InChI Key | NSLPUSGFOYUFTE-JXGCLKDXSA-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 | -0.50 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,6S,7S,7aS)-4-[[(2R,3R,4S,5R,6R)-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] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9ecab940-81c5-11ee-ab30-8fb7ff4d8aa5.jpg "2D Structure of [(1S,4aS,6S,7S,7aS)-4-[[(2R,3R,4S,5R,6R)-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] 3-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 | 98.48% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.63% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.47% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.11% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.80% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.44% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.39% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.31% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.81% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.24% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.44% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.27% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.67% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.42% | 86.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.32% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.56% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.37% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.89% | 94.73% |
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 | 101938457 |
| LOTUS | LTS0205698 |
| wikiData | Q105185115 |