(2R,3R,4S,6R)-3-methyl-4,6-bis(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one
| Internal ID | 980417bb-5db5-4692-ab5d-bc14e8eaac3b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | (2R,3R,4S,6R)-3-methyl-4,6-bis(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one |
| SMILES (Canonical) | CC(C)C(=O)C1C(=O)C(CC(C1(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C |
| SMILES (Isomeric) | CC(C)C(=O)[C@@H]1C(=O)[C@@H](C[C@@H]([C@@]1(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C |
| InChI | InChI=1S/C27H44O2/c1-18(2)11-10-16-27(9)23(15-13-20(5)6)17-22(14-12-19(3)4)26(29)24(27)25(28)21(7)8/h11-13,21-24H,10,14-17H2,1-9H3/t22-,23+,24-,27-/m1/s1 |
| InChI Key | AXAAMKAGJNUYDB-JPYYHWIRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H44O2 |
| Molecular Weight | 400.60 g/mol |
| Exact Mass | 400.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 8.40 |
| There are no found synonyms. |
| 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 | 97.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.47% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.75% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.23% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.44% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.23% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.96% | 92.62% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.33% | 89.34% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.66% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.30% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.07% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.95% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.37% | 90.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.11% | 89.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.11% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.07% | 94.75% |
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.
| Hypericum perforatum |
| Hypericum yezoense |
| PubChem | 21590530 |
| LOTUS | LTS0132224 |
| wikiData | Q104920401 |