(4S)-4-[(5R,7R,8R,9R,10R,13S,17S)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
| Internal ID | 76c93a9d-dc77-472a-887e-f3be88460086 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | (4S)-4-[(5R,7R,8R,9R,10R,13S,17S)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one |
| SMILES (Canonical) | CC1(C2CC(C3(C(C2(C=CC1=O)C)CCC4(C3=CCC4C5CC(=O)OC5)C)C)O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3(C1=CC[C@H]2[C@@H]5CC(=O)OC5)C)O)(C)C)C |
| InChI | InChI=1S/C26H36O4/c1-23(2)19-13-21(28)26(5)17-7-6-16(15-12-22(29)30-14-15)24(17,3)10-8-18(26)25(19,4)11-9-20(23)27/h7,9,11,15-16,18-19,21,28H,6,8,10,12-14H2,1-5H3/t15-,16+,18-,19+,21-,24+,25-,26+/m1/s1 |
| InChI Key | FXSJHUUWDXXTPT-UIYBYTIHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O4 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of (4S)-4-[(5R,7R,8R,9R,10R,13S,17S)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/a8719c20-8639-11ee-b249-15792d1aff4b.jpg "2D Structure of (4S)-4-[(5R,7R,8R,9R,10R,13S,17S)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.32% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.43% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.12% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.30% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.21% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.04% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.06% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.70% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.72% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.58% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.29% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.07% | 86.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.01% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.09% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.99% | 95.89% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.54% | 88.84% |
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.
| Melia azedarach |
| PubChem | 162868235 |
| LOTUS | LTS0192890 |
| wikiData | Q105004220 |