6-[(5R,10S,13R,14R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
| Internal ID | 0ba63f7f-a40a-40d4-8249-c11d8eaec6ec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-[(5R,10S,13R,14R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O7/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/h15-16,18-19,21,32H,8-14H2,1-7H3,(H,36,37)/t15?,16?,18?,19?,21-,28-,29+,30-/m0/s1 |
| InChI Key | YTVGSCZIHGRVAV-JNNIMRBHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H42O7 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 6-[(5R,10S,13R,14R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8b553df0-8523-11ee-a062-ab2897372735.jpg "2D Structure of 6-[(5R,10S,13R,14R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-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 |
18.6 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.45% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.71% | 94.45% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 87.96% | 88.84% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.59% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.23% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.38% | 85.30% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.73% | 91.19% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.96% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.42% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.46% | 95.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.00% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.71% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 81.65% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.09% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.91% | 94.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.44% | 98.03% |
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 | 138115164 |
| LOTUS | LTS0075063 |
| wikiData | Q104399707 |