methyl (2R,6R)-6-[(3R,5S,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
| Internal ID | 21ba7126-b4ba-4b40-aaaa-ae433d3b08cc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (2R,6R)-6-[(3R,5S,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O4/c1-19(17-21(32)18-20(2)27(34)35-8)22-11-15-31(7)24-9-10-25-28(3,4)26(33)13-14-29(25,5)23(24)12-16-30(22,31)6/h11-12,19-20,24-26,33H,9-10,13-18H2,1-8H3/t19-,20-,24-,25-,26-,29-,30-,31+/m1/s1 |
| InChI Key | QIMIUNGNQNMMLJ-ITTGMQISSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H48O4 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of methyl (2R,6R)-6-[(3R,5S,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/92489a50-8741-11ee-b1bc-eb0facf06481.jpg "2D Structure of methyl (2R,6R)-6-[(3R,5S,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.35% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.99% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.94% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.17% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.46% | 95.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.31% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.90% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.45% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.20% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.97% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.39% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.73% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 83.03% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.39% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.12% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.65% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.04% | 97.79% |
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 | 162946801 |
| LOTUS | LTS0026453 |
| wikiData | Q105221498 |