[2-(12-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-4-oxohept-5-en-3-yl] acetate
| Internal ID | 8b8e5500-707b-4291-9126-89c0440e85f5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [2-(12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-4-oxohept-5-en-3-yl] acetate |
| SMILES (Canonical) | CC(C1CCC2(C1(C(CC3C2=CCC4C3(CCC(=O)C4(C)C)C)O)C)C)C(C(=O)C=C(C)C)OC(=O)C |
| SMILES (Isomeric) | CC(C1CCC2(C1(C(CC3C2=CCC4C3(CCC(=O)C4(C)C)C)O)C)C)C(C(=O)C=C(C)C)OC(=O)C |
| InChI | InChI=1S/C32H48O5/c1-18(2)16-24(34)28(37-20(4)33)19(3)21-12-15-31(8)22-10-11-25-29(5,6)26(35)13-14-30(25,7)23(22)17-27(36)32(21,31)9/h10,16,19,21,23,25,27-28,36H,11-15,17H2,1-9H3 |
| InChI Key | KKFIKZQZDSWICN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O5 |
| Molecular Weight | 512.70 g/mol |
| Exact Mass | 512.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of [2-(12-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-4-oxohept-5-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6d5ba0a0-861f-11ee-abb6-e9ebb9f59e7a.jpg "2D Structure of [2-(12-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-4-oxohept-5-en-3-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.64% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.15% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.36% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.22% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.74% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.25% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.99% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.99% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.51% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.25% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.94% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.74% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.82% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.73% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.53% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.50% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.05% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.07% | 95.89% |
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 | 75149355 |
| LOTUS | LTS0253507 |
| wikiData | Q105142178 |