[(1S,3R,4S,5S,6R,7R)-5-hydroxy-1-methyl-7-(3-oxobutyl)-4-propan-2-yl-3-bicyclo[4.1.0]heptanyl] (E)-3-phenylprop-2-enoate
| Internal ID | 48c199fc-6e51-4149-b763-38f64639c65a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,3R,4S,5S,6R,7R)-5-hydroxy-1-methyl-7-(3-oxobutyl)-4-propan-2-yl-3-bicyclo[4.1.0]heptanyl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC(C)C1C(CC2(C(C2C1O)CCC(=O)C)C)OC(=O)C=CC3=CC=CC=C3 |
| SMILES (Isomeric) | CC(C)[C@@H]1[C@@H](C[C@]2([C@@H]([C@H]2[C@@H]1O)CCC(=O)C)C)OC(=O)/C=C/C3=CC=CC=C3 |
| InChI | InChI=1S/C24H32O4/c1-15(2)21-19(28-20(26)13-11-17-8-6-5-7-9-17)14-24(4)18(12-10-16(3)25)22(24)23(21)27/h5-9,11,13,15,18-19,21-23,27H,10,12,14H2,1-4H3/b13-11+/t18-,19-,21-,22+,23-,24+/m1/s1 |
| InChI Key | MZRGOEIFXVZAOF-XAYXDKLWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O4 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,4S,5S,6R,7R)-5-hydroxy-1-methyl-7-(3-oxobutyl)-4-propan-2-yl-3-bicyclo[4.1.0]heptanyl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/b22ef360-86a3-11ee-85f0-21cd4cd683d8.jpg "2D Structure of [(1S,3R,4S,5S,6R,7R)-5-hydroxy-1-methyl-7-(3-oxobutyl)-4-propan-2-yl-3-bicyclo[4.1.0]heptanyl] (E)-3-phenylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2392 | P06746 | DNA polymerase beta |
141.3 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.01% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.04% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.65% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.32% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.95% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.47% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.06% | 86.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.13% | 85.31% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.44% | 94.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.09% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.40% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.39% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.29% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.26% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 81.21% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.56% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.45% | 95.89% |
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.
| Echinacea purpurea |
| PubChem | 101321314 |
| LOTUS | LTS0149658 |
| wikiData | Q105175992 |