[(5R,7R,8R,9R,10R,13S,17R)-17-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
| Internal ID | 6a20caa6-d031-4618-9f9a-2dd43201b32f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(5R,7R,8R,9R,10R,13S,17R)-17-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C4=CCC(C4(CC3)C)C5=CC(=O)OC5O)C)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C5=CC(=O)O[C@@H]5O)C)C |
| InChI | InChI=1S/C28H36O6/c1-15(29)33-22-14-20-25(2,3)21(30)10-12-27(20,5)19-9-11-26(4)17(7-8-18(26)28(19,22)6)16-13-23(31)34-24(16)32/h8,10,12-13,17,19-20,22,24,32H,7,9,11,14H2,1-6H3/t17-,19+,20-,22+,24-,26-,27+,28-/m0/s1 |
| InChI Key | GFVCOFUDIRKTHA-RISZMYKQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O6 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [(5R,7R,8R,9R,10R,13S,17R)-17-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4ad5ffe0-8708-11ee-92cc-adebe2b2f034.jpg "2D Structure of [(5R,7R,8R,9R,10R,13S,17R)-17-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-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 | 96.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.98% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.85% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.81% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.59% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.85% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.55% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.46% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.26% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.81% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.55% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.05% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.80% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.78% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.25% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 80.73% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.10% | 94.75% |
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.
| Azadirachta indica |
| PubChem | 163063327 |
| LOTUS | LTS0081130 |
| wikiData | Q105007820 |