6-(2-Hydroperoxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione
| Internal ID | d9cf2e8e-6720-4523-8f7b-ee6f517e76a5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | 6-(2-hydroperoxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione |
| SMILES (Canonical) | CC(C)C(=O)C12C3=C(C(=O)C(C1=O)(CC(C2(CCC(O3)C(C)(C)OO)C)CC=C(C)C)CC=C(C)C)CC=C(C)C |
| SMILES (Isomeric) | CC(C)C(=O)C12C3=C(C(=O)C(C1=O)(CC(C2(CCC(O3)C(C)(C)OO)C)CC=C(C)C)CC=C(C)C)CC=C(C)C |
| InChI | InChI=1S/C35H52O6/c1-21(2)12-14-25-20-34(19-16-23(5)6)29(37)26(15-13-22(3)4)30-35(31(34)38,28(36)24(7)8)33(25,11)18-17-27(40-30)32(9,10)41-39/h12-13,16,24-25,27,39H,14-15,17-20H2,1-11H3 |
| InChI Key | AYHYQFKEDXRTML-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H52O6 |
| Molecular Weight | 568.80 g/mol |
| Exact Mass | 568.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 8.00 |
| There are no found synonyms. |
![2D Structure of 6-(2-Hydroperoxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8cad63c0-83c3-11ee-ba98-dd210f112601.jpg "2D Structure of 6-(2-Hydroperoxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-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 | 98.93% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.19% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.99% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.87% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.18% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.81% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.46% | 92.62% |
| CHEMBL240 | Q12809 | HERG | 89.31% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.02% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.37% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.69% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.51% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.28% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.10% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.43% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.32% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.74% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.15% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.13% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.94% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.72% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.62% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.57% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.01% | 97.28% |
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 |
| PubChem | 162912284 |
| LOTUS | LTS0106491 |
| wikiData | Q104921117 |