(3R,3aS,6R,7aS)-6-[(2R)-4-[(1S,5R)-2-acetyl-5-methylcyclopent-2-en-1-yl]butan-2-yl]-7a-methyl-3-propan-2-yl-1,3,3a,4,6,7-hexahydroindene-2,5-dione
| Internal ID | eaf74991-70a4-40c3-9613-b5b561dd13d8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | (3R,3aS,6R,7aS)-6-[(2R)-4-[(1S,5R)-2-acetyl-5-methylcyclopent-2-en-1-yl]butan-2-yl]-7a-methyl-3-propan-2-yl-1,3,3a,4,6,7-hexahydroindene-2,5-dione |
| SMILES (Canonical) | CC1CC=C(C1CCC(C)C2CC3(CC(=O)C(C3CC2=O)C(C)C)C)C(=O)C |
| SMILES (Isomeric) | C[C@@H]1CC=C([C@H]1CC[C@@H](C)[C@H]2C[C@]3(CC(=O)[C@@H]([C@@H]3CC2=O)C(C)C)C)C(=O)C |
| InChI | InChI=1S/C25H38O3/c1-14(2)24-21-11-22(27)20(12-25(21,6)13-23(24)28)16(4)7-9-18-15(3)8-10-19(18)17(5)26/h10,14-16,18,20-21,24H,7-9,11-13H2,1-6H3/t15-,16-,18+,20-,21+,24-,25+/m1/s1 |
| InChI Key | AWPHMVTYYBNUDK-COQIADRGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O3 |
| Molecular Weight | 386.60 g/mol |
| Exact Mass | 386.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of (3R,3aS,6R,7aS)-6-[(2R)-4-[(1S,5R)-2-acetyl-5-methylcyclopent-2-en-1-yl]butan-2-yl]-7a-methyl-3-propan-2-yl-1,3,3a,4,6,7-hexahydroindene-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/55407a00-863e-11ee-b57d-19e8c28eabad.jpg "2D Structure of (3R,3aS,6R,7aS)-6-[(2R)-4-[(1S,5R)-2-acetyl-5-methylcyclopent-2-en-1-yl]butan-2-yl]-7a-methyl-3-propan-2-yl-1,3,3a,4,6,7-hexahydroindene-2,5-dione")
| 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 | 98.31% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.99% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.00% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.25% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.23% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.01% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.52% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.89% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.85% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.74% | 94.00% |
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.
| Gentianella alborosea |
| PubChem | 162844917 |
| LOTUS | LTS0165766 |
| wikiData | Q103818155 |