butyl 6-(12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate
| Internal ID | c5da0e2f-c741-4529-ab83-4ff66dc2fed2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | butyl 6-(12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate |
| SMILES (Canonical) | CCCCOC(=O)C(C)CC(=O)CC(C)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)OC(=O)C)C)C |
| SMILES (Isomeric) | CCCCOC(=O)C(C)CC(=O)CC(C)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)OC(=O)C)C)C |
| InChI | InChI=1S/C36H50O9/c1-10-11-14-44-32(43)20(3)16-22(38)15-19(2)23-17-27(41)36(9)28-24(39)18-25-33(5,6)26(40)12-13-34(25,7)29(28)30(42)31(35(23,36)8)45-21(4)37/h19-20,23,25,31H,10-18H2,1-9H3 |
| InChI Key | LGUSPANGDRNOOV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H50O9 |
| Molecular Weight | 626.80 g/mol |
| Exact Mass | 626.34548317 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of butyl 6-(12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1ae50f80-856e-11ee-8674-275563d2c30e.jpg "2D Structure of butyl 6-(12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.62% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.32% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.70% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.00% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.37% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.56% | 98.03% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 91.99% | 96.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.33% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.80% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.78% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.89% | 91.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.79% | 92.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.92% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.50% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.85% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.73% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.87% | 95.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.26% | 87.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.57% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.24% | 93.31% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.12% | 96.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.01% | 90.08% |
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.
| There are no matching plants. |
| PubChem | 163064691 |
| LOTUS | LTS0189922 |
| wikiData | Q104170933 |