(2R,6R)-6-[(3S,5S,10S,12S,13R,14S,17R)-12-acetyloxy-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-oxoheptanoic acid
| Internal ID | 663ebd55-c40c-4725-991b-6cb1daef9836 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,6R)-6-[(3S,5S,10S,12S,13R,14S,17R)-12-acetyloxy-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-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H44O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-22,27,36H,9-14H2,1-8H3,(H,39,40)/t15-,16-,19-,21-,22+,27-,30+,31+,32-/m1/s1 |
| InChI Key | YCXUCEXEMJPDRZ-NMLPFVMGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H44O9 |
| Molecular Weight | 572.70 g/mol |
| Exact Mass | 572.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (2R,6R)-6-[(3S,5S,10S,12S,13R,14S,17R)-12-acetyloxy-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-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/202ba970-858a-11ee-be49-1592b8e7fccf.jpg "2D Structure of (2R,6R)-6-[(3S,5S,10S,12S,13R,14S,17R)-12-acetyloxy-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-oxoheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1825 | P01375 | TNF-alpha |
2.45 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.38% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.72% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.66% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.36% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.31% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.02% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.29% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.05% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.67% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.31% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.01% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.86% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.80% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.55% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.53% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.46% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.19% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.01% | 93.00% |
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 | 154496600 |
| LOTUS | LTS0193378 |
| wikiData | Q105346579 |