(E,6R)-2-methyl-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
| Internal ID | 82019ca4-26da-4499-9885-d2c521e938ad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6R)-2-methyl-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,15-16,19,21,24H,8-9,11-14,17-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21+,24+,28-,29+,30-/m1/s1 |
| InChI Key | QTQDQJJKVBLPOP-ZHELIJIQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44O3 |
| Molecular Weight | 452.70 g/mol |
| Exact Mass | 452.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of (E,6R)-2-methyl-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ba805f80-875a-11ee-8d6e-d19983d4574b.jpg "2D Structure of (E,6R)-2-methyl-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.65% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.78% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.18% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.42% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.31% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.91% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.92% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.55% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.29% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.91% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.10% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.59% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.99% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.61% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.58% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.60% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.33% | 90.08% |
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 | 10366626 |
| LOTUS | LTS0072083 |
| wikiData | Q104251617 |