methyl (2R,6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate
| Internal ID | d63511fd-0e3f-4ddf-95c8-14d107a390a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (2R,6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O7/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/h16-17,19-20,22-24,33,35-36H,9-15H2,1-8H3/t16-,17-,19-,20+,22+,23+,24+,29+,30-,31+/m1/s1 |
| InChI Key | UEEGPTLRKRDHLY-WULFLCIASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H48O7 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.80 |
| BDBM50359048 |
![2D Structure of methyl (2R,6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/46e58bc0-85af-11ee-b93f-bb2e3de05381.jpg "2D Structure of methyl (2R,6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.07% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.62% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.47% | 91.11% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 93.08% | 88.84% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.04% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.48% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.07% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.42% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.24% | 96.77% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 87.41% | 94.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.32% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.24% | 94.33% |
| CHEMBL240 | Q12809 | HERG | 87.01% | 89.76% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.81% | 98.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.24% | 96.38% |
| CHEMBL5028 | O14672 | ADAM10 | 84.10% | 97.50% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.07% | 92.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.43% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.20% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.03% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.94% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.89% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.36% | 95.56% |
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.
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| There are no matching plants. |
| PubChem | 57398539 |
| LOTUS | LTS0122907 |
| wikiData | Q105270841 |