(2S,6R)-6-[(5R,8R,9S,10S,13R,14S,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,8,9,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
| Internal ID | 91bde766-e709-481f-9d0d-deef7976936c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,6R)-6-[(5R,8R,9S,10S,13R,14S,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,8,9,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21,23-25,35H,8-14H2,1-7H3,(H,36,37)/t15-,16+,18-,21+,23+,24+,25-,28+,29-,30+/m1/s1 |
| InChI Key | WRTHLDKBEDRUGJ-GTDKERDESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44O7 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (2S,6R)-6-[(5R,8R,9S,10S,13R,14S,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,8,9,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8bab72d0-858f-11ee-8171-f528838b3ab2.jpg "2D Structure of (2S,6R)-6-[(5R,8R,9S,10S,13R,14S,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,8,9,12,15,16,17-decahydrocyclopenta[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 |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.53% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.58% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.29% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.89% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.46% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.11% | 98.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.38% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.39% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.34% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.29% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.29% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.22% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.55% | 97.79% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.13% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.74% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.38% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.86% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.35% | 86.33% |
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 | 162876978 |
| LOTUS | LTS0221966 |
| wikiData | Q105311570 |