[(3R,4S,5R,6S)-6-[2-[(2R,4aS,7R,8aR)-7-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate
| Internal ID | 88f8cc89-8a4a-4dd8-a6fa-31f1fbb82054 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [(3R,4S,5R,6S)-6-[2-[(2R,4aS,7R,8aR)-7-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O9/c1-14-19-12-18(8-10-26(19,7)11-9-20(14)30)25(5,6)35-24-23(34-17(4)29)22(33-16(3)28)21(13-31-24)32-15(2)27/h18-24,30H,1,8-13H2,2-7H3/t18-,19+,20-,21-,22+,23-,24+,26+/m1/s1 |
| InChI Key | RXZTXJNLNMJMHG-FAKSQXSBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H40O9 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(3R,4S,5R,6S)-6-[2-[(2R,4aS,7R,8aR)-7-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4489d0c0-8719-11ee-963e-01f105799f30.jpg "2D Structure of [(3R,4S,5R,6S)-6-[2-[(2R,4aS,7R,8aR)-7-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate")
| 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 | 95.71% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.85% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.66% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.59% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.01% | 91.49% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.86% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.39% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.74% | 96.77% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.79% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.65% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.93% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.83% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.79% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.55% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.06% | 92.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.88% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.83% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.34% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.85% | 91.07% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.36% | 82.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.25% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.22% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.69% | 95.89% |
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.
| Iphiona scabra |
| PubChem | 162816917 |
| LOTUS | LTS0027331 |
| wikiData | Q105247394 |