(E,5R,6R)-5-acetyloxy-6-[(3R,5R,7R,10R,13S,14R,15S,17R)-3,7-diacetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
| Internal ID | 8ba64c18-3b7d-4e77-8e5c-1e6e9f058894 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,5R,6R)-5-acetyloxy-6-[(3R,5R,7R,10R,13S,14R,15S,17R)-3,7-diacetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H54O9/c1-19(32(41)42)11-12-26(43-21(3)37)20(2)25-17-29(40)36(10)31-24(13-16-35(25,36)9)34(8)15-14-30(45-23(5)39)33(6,7)28(34)18-27(31)44-22(4)38/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+/t20-,25-,26-,27-,28+,29+,30-,34+,35+,36+/m1/s1 |
| InChI Key | GHQBLEWBYHWXAC-XBWKSOOMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H54O9 |
| Molecular Weight | 630.80 g/mol |
| Exact Mass | 630.37678330 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of (E,5R,6R)-5-acetyloxy-6-[(3R,5R,7R,10R,13S,14R,15S,17R)-3,7-diacetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/702b9e00-8767-11ee-966f-45c0bfc35fee.jpg "2D Structure of (E,5R,6R)-5-acetyloxy-6-[(3R,5R,7R,10R,13S,14R,15S,17R)-3,7-diacetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid")
| 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 | 98.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.90% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.51% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.51% | 91.11% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 89.58% | 92.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.93% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.80% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.62% | 97.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.51% | 95.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.30% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.73% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.68% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.30% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.39% | 97.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.29% | 87.45% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 83.40% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.99% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.59% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.00% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.33% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.80% | 85.14% |
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.
| There are no matching plants. |
| PubChem | 162859484 |
| LOTUS | LTS0124055 |
| wikiData | Q105008674 |