Methyl 6-(3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoate
| Internal ID | b83e6669-59eb-40b9-b871-e5d1e6a6c6d5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 6-(3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoate |
| SMILES (Canonical) | CC(CC(=O)C=C(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC |
| SMILES (Isomeric) | CC(CC(=O)C=C(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC |
| InChI | InChI=1S/C31H42O7/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/h11,17,19,22-23,35H,9-10,12-15H2,1-8H3 |
| InChI Key | VUCVZGYKEXVQJI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H42O7 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of Methyl 6-(3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/29911cc0-860d-11ee-b6cc-21b2567673e0.jpg "2D Structure of Methyl 6-(3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoate")
| 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 | 99.17% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.30% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.35% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.27% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.92% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.70% | 85.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.46% | 85.30% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.77% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.59% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.47% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.01% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 86.81% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.68% | 99.23% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 85.77% | 81.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.35% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.83% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.63% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.00% | 91.24% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.24% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.22% | 97.79% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.09% | 88.84% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.50% | 92.78% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.29% | 100.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.14% | 80.96% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.74% | 93.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.33% | 97.50% |
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 | 162932413 |
| LOTUS | LTS0121879 |
| wikiData | Q105293218 |