[7-(acetyloxymethyl)-7-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
| Internal ID | baf11176-2881-4d9f-8706-659bcfc42fbd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [7-(acetyloxymethyl)-7-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC1C2C(CCC2(COC(=O)C)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | CC(C)CC(=O)OC1C2C(CCC2(COC(=O)C)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O |
| InChI | InChI=1S/C23H36O12/c1-11(2)6-16(26)35-21-17-14(4-5-23(17,30)10-33-12(3)25)13(8-31-21)9-32-22-20(29)19(28)18(27)15(7-24)34-22/h8,11,14-15,17-22,24,27-30H,4-7,9-10H2,1-3H3 |
| InChI Key | YYQCJTVJAARIPW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O12 |
| Molecular Weight | 504.50 g/mol |
| Exact Mass | 504.22067658 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of [7-(acetyloxymethyl)-7-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e4cfd270-8562-11ee-9b96-7946b7376e98.jpg "2D Structure of [7-(acetyloxymethyl)-7-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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 | 98.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.59% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.17% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.50% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.26% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.84% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.10% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.36% | 95.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.66% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.30% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.56% | 92.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.19% | 97.79% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.00% | 94.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.56% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.21% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.41% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.32% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.71% | 86.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.84% | 82.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.40% | 96.00% |
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 furcatum |
| PubChem | 163060002 |
| LOTUS | LTS0221740 |
| wikiData | Q105368852 |