methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate
| Internal ID | 05bfbd3d-7989-4f78-baa3-44d287043351 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O8/c1-15(11-19(33)26(37)16(2)27(38)39-8)17-12-23(36)31(7)25-18(32)13-21-28(3,4)22(35)9-10-29(21,5)24(25)20(34)14-30(17,31)6/h15-18,21-22,26,32,35,37H,9-14H2,1-8H3 |
| InChI Key | DUXFFVYODRXEPM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O8 |
| Molecular Weight | 546.70 g/mol |
| Exact Mass | 546.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6f458aa0-8569-11ee-bde1-f58857a23ae0.jpg "2D Structure of methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-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 | 97.20% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.07% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.31% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.70% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.07% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.01% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.62% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.90% | 98.03% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 91.86% | 88.84% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.86% | 85.30% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.91% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.84% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.46% | 94.75% |
| CHEMBL240 | Q12809 | HERG | 86.28% | 89.76% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.38% | 93.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.31% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.44% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.29% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.16% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.58% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.09% | 92.62% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 82.02% | 91.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.82% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.25% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.25% | 90.71% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.33% | 99.17% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.11% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815076 |
| LOTUS | LTS0081242 |
| wikiData | Q103818727 |