ethyl (2R)-4-[(1S,2S,4aR,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-3-oxo-1,2,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-methylbutanoate
| Internal ID | 3cdd415d-6b6d-4c06-ad8f-143e7f7547d1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | ethyl (2R)-4-[(1S,2S,4aR,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-3-oxo-1,2,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-methylbutanoate |
| SMILES (Canonical) | CCOC(=O)C(C)CCC1C(C(=O)CC2C1(CCC3C2(CCCC3(C)C)C)C)C |
| SMILES (Isomeric) | CCOC(=O)[C@H](C)CC[C@H]1[C@@H](C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CCCC3(C)C)C)C)C |
| InChI | InChI=1S/C26H44O3/c1-8-29-23(28)17(2)10-11-19-18(3)20(27)16-22-25(19,6)15-12-21-24(4,5)13-9-14-26(21,22)7/h17-19,21-22H,8-16H2,1-7H3/t17-,18+,19+,21-,22-,25-,26-/m1/s1 |
| InChI Key | AOEYJVULCDXRBE-MRNBANJPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H44O3 |
| Molecular Weight | 404.60 g/mol |
| Exact Mass | 404.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 7.40 |
| There are no found synonyms. |
![2D Structure of ethyl (2R)-4-[(1S,2S,4aR,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-3-oxo-1,2,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/567b90a0-856c-11ee-82d9-3deb3060ed5d.jpg "2D Structure of ethyl (2R)-4-[(1S,2S,4aR,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-3-oxo-1,2,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.06% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.95% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.52% | 97.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.75% | 99.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.53% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.85% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.70% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.19% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.42% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.77% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.60% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.54% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.11% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.10% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.05% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.78% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.71% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.32% | 93.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.13% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.74% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.54% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.49% | 100.00% |
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 | 163187888 |
| LOTUS | LTS0224117 |
| wikiData | Q104915582 |