methyl (2R,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
| Internal ID | 12b9e1a3-15d5-4880-a364-8e9579fcfecb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (2R,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H44O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h16-17,19,22,24,36H,9-15H2,1-8H3/t16-,17-,19-,22+,24+,29+,30-,31+/m1/s1 |
| InChI Key | CLSQDKKKSJPJCC-UWYSXQONSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H44O7 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of methyl (2R,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2e162490-85f8-11ee-befe-a70487e8463b.jpg "2D Structure of methyl (2R,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.21% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.27% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.99% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.95% | 97.79% |
| CHEMBL240 | Q12809 | HERG | 90.73% | 89.76% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.44% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.45% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.05% | 91.19% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.65% | 95.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.61% | 94.50% |
| CHEMBL5028 | O14672 | ADAM10 | 84.47% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.27% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.60% | 91.24% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.54% | 94.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.73% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.66% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.61% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.22% | 90.71% |
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 | 162947661 |
| LOTUS | LTS0091635 |
| wikiData | Q104963898 |