6-[4-(Acetyloxymethyl)-15-hydroxy-4,10,13,14-tetramethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
| Internal ID | b4d7ddcc-2341-45f5-a9f5-3c08b0c0965b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-[4-(acetyloxymethyl)-15-hydroxy-4,10,13,14-tetramethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)COC(=O)C)C)C)C)O |
| SMILES (Isomeric) | CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)COC(=O)C)C)C)C)O |
| InChI | InChI=1S/C32H44O9/c1-16(10-19(34)11-17(2)28(39)40)20-12-25(38)32(7)27-21(35)13-23-29(4,26(27)22(36)14-31(20,32)6)9-8-24(37)30(23,5)15-41-18(3)33/h16-17,20,23,25,38H,8-15H2,1-7H3,(H,39,40) |
| InChI Key | FDBSAJLAFMYDGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H44O9 |
| Molecular Weight | 572.70 g/mol |
| Exact Mass | 572.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 6-[4-(Acetyloxymethyl)-15-hydroxy-4,10,13,14-tetramethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ede75050-8641-11ee-abb2-676250f69815.jpg "2D Structure of 6-[4-(Acetyloxymethyl)-15-hydroxy-4,10,13,14-tetramethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.93% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.13% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.15% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.11% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.37% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.53% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.87% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.43% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.11% | 96.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.05% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.82% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 84.51% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.13% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.83% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.72% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.38% | 82.69% |
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.
| Vitis aestivalis |
| Vitis vinifera |
| PubChem | 163064738 |
| LOTUS | LTS0127720 |
| wikiData | Q104917539 |