Myrigalone A
| Internal ID | 31a2fadb-ca8f-4e1e-8feb-04ed4ea5a607 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione |
| SMILES (Canonical) | CC1C(=O)C(C(=O)C(C1=O)(C)C)C(=O)CCC2=CC=CC=C2 |
| SMILES (Isomeric) | CC1C(=O)C(C(=O)C(C1=O)(C)C)C(=O)CCC2=CC=CC=C2 |
| InChI | InChI=1S/C18H20O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3 |
| InChI Key | CTSXBYQFSBUGKB-UHFFFAOYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C18H20O4 |
| Molecular Weight | 300.30 g/mol |
| Exact Mass | 300.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 3.20 |
| 34328-57-9 |
| 2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione |
| 2,2,4-Trimethyl-6-(1-oxo-3-phenylpropyl)-1,3,5-cyclohexanetrione |
| SCHEMBL12359545 |
| CHEBI:174873 |
| DTXSID201171452 |
| LMPK12120594 |
| 2,2,4-trimethyl-6-(3-phenylpropanoyl)-cyclohexane-1,3,5-trione |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.60% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.52% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.95% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.04% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.38% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.77% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.32% | 99.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.86% | 82.69% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.46% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.30% | 97.25% |
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.
| Myrica gale |
| PubChem | 11722329 |
| LOTUS | LTS0135903 |
| wikiData | Q104970041 |