[(5R,6R,7S,8R,9R,10R,13S,17R)-17-(furan-3-yl)-6-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
| Internal ID | 40e93b20-0ffb-41f5-922c-78970e204078 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(5R,6R,7S,8R,9R,10R,13S,17R)-17-(furan-3-yl)-6-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(C2C(C(=O)CCC2(C3C1(C4=CCC(C4(CC3)C)C5=COC=C5)C)C)(C)C)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@@H]([C@@H]2[C@](CCC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C5=COC=C5)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/h8,11,14-15,18,20,22-24,31H,7,9-10,12-13H2,1-6H3/t18-,20+,22+,23-,24+,26-,27+,28-/m0/s1 |
| InChI Key | KRGKDQUGJXDINQ-XMLHTYRRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H38O5 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [(5R,6R,7S,8R,9R,10R,13S,17R)-17-(furan-3-yl)-6-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/32f83020-876a-11ee-bd55-bdba0c271b63.jpg "2D Structure of [(5R,6R,7S,8R,9R,10R,13S,17R)-17-(furan-3-yl)-6-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[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 | 98.61% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.71% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.24% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.45% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.44% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.05% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.86% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.01% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.49% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.35% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.04% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.22% | 81.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.41% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.35% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.24% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 82.90% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.81% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.16% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.16% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.96% | 96.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.31% | 91.24% |
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 | 76317961 |
| LOTUS | LTS0130211 |
| wikiData | Q105144980 |