[17-(2,3-Dihydrofuran-4-yl)-6-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
| Internal ID | 78bc9787-3a64-4750-bf94-884ae15a32b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [17-(2,3-dihydrofuran-4-yl)-6-hydroxy-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)OC1C(C2C(C(=O)C=CC2(C3C1(C4=CCC(C4(CC3)C)C5=COCC5)C)C)(C)C)O |
| SMILES (Isomeric) | CC(=O)OC1C(C2C(C(=O)C=CC2(C3C1(C4=CCC(C4(CC3)C)C5=COCC5)C)C)(C)C)O |
| InChI | InChI=1S/C28H38O5/c1-16(29)33-24-22(31)23-25(2,3)21(30)10-13-27(23,5)20-9-12-26(4)18(17-11-14-32-15-17)7-8-19(26)28(20,24)6/h8,10,13,15,18,20,22-24,31H,7,9,11-12,14H2,1-6H3 |
| InChI Key | DQHRAIFEHNKZSV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O5 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of [17-(2,3-Dihydrofuran-4-yl)-6-hydroxy-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/acfdc760-855a-11ee-921a-4f44c0868c67.jpg "2D Structure of [17-(2,3-Dihydrofuran-4-yl)-6-hydroxy-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 | 97.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.29% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.28% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.91% | 91.19% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.11% | 95.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.05% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.93% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.25% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.30% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.55% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.53% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.42% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 83.24% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.93% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.68% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.65% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.44% | 81.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.03% | 94.33% |
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 | 22297424 |
| LOTUS | LTS0137977 |
| wikiData | Q104986954 |