4-(2-Hydroxypropan-2-yl)-11-methyl-8,10-bis(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
| Internal ID | 536f4a8f-931e-491d-8d91-e7171894c47b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | 4-(2-hydroxypropan-2-yl)-11-methyl-8,10-bis(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| SMILES (Canonical) | CC(C)C(=O)C12C3=C(CC(O3)C(C)(C)O)C(=O)C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C |
| SMILES (Isomeric) | CC(C)C(=O)C12C3=C(CC(O3)C(C)(C)O)C(=O)C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C |
| InChI | InChI=1S/C35H52O5/c1-21(2)13-12-17-33(11)25(15-14-22(3)4)20-34(18-16-23(5)6)29(37)26-19-27(32(9,10)39)40-30(26)35(33,31(34)38)28(36)24(7)8/h13-14,16,24-25,27,39H,12,15,17-20H2,1-11H3 |
| InChI Key | GYUGXZHHAUMPEL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H52O5 |
| Molecular Weight | 552.80 g/mol |
| Exact Mass | 552.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 8.10 |
| There are no found synonyms. |
![2D Structure of 4-(2-Hydroxypropan-2-yl)-11-methyl-8,10-bis(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9f07ab10-8623-11ee-ae7b-efca73f8effd.jpg "2D Structure of 4-(2-Hydroxypropan-2-yl)-11-methyl-8,10-bis(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.44% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.33% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.19% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.62% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.07% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.66% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.16% | 98.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.74% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.51% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.83% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.59% | 90.08% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.46% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.13% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.98% | 96.90% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.56% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.30% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.07% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.71% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.30% | 89.00% |
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.
| Hypericum perforatum |
| PubChem | 73242140 |
| LOTUS | LTS0172340 |
| wikiData | Q104400211 |