[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(16-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate
| Internal ID | dfc51750-f5ea-4bd8-9949-933f27d15110 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(16-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate |
| SMILES (Canonical) | CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)OC(=O)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)OC(=O)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O |
| InChI | InChI=1S/C39H58O10/c1-20(2)21(3)10-11-23(34(46)49-35-33(45)32(44)31(43)27(19-40)48-35)30-26(47-22(4)41)18-39(9)25-12-13-28-36(5,6)29(42)15-16-37(28,7)24(25)14-17-38(30,39)8/h12,14,20,23,26-28,30-33,35,40,43-45H,3,10-11,13,15-19H2,1-2,4-9H3 |
| InChI Key | IKPJJKUNGRXSOG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H58O10 |
| Molecular Weight | 686.90 g/mol |
| Exact Mass | 686.40299804 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(16-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7908f8b0-8657-11ee-b19a-2997938d3d17.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(16-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate")
| 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 | 99.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.74% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.36% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.75% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.04% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.08% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.54% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.66% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.47% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.85% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.35% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.91% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.64% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.40% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.54% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.96% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.71% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.47% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.03% | 90.17% |
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.
| Capsicum annuum |
| PubChem | 72788825 |
| LOTUS | LTS0166372 |
| wikiData | Q104920923 |