(1S,4R,8S,9S,10R)-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
| Internal ID | 916ecf8f-dc58-4a3c-b207-ba14c2675328 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | (1S,4R,8S,9S,10R)-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| SMILES (Canonical) | CC(C)C(=O)C12C(=O)C3=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)OC(C3)C(C)(C)O |
| SMILES (Isomeric) | CC(C)C(=O)[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@H]([C@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O[C@H](C3)C(C)(C)O |
| 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)30-26(19-27(40-30)32(9,10)39)29(37)35(33,31(34)38)28(36)24(7)8/h13-14,16,24-25,27,39H,12,15,17-20H2,1-11H3/t25-,27-,33+,34+,35-/m1/s1 |
| InChI Key | MGDKDTTZQJLKED-MNVUCGFOSA-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 (1S,4R,8S,9S,10R)-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/16e0f900-81f5-11ee-9045-21f5d66ca51a.jpg "2D Structure of (1S,4R,8S,9S,10R)-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.44% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.19% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.01% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.16% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.56% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.81% | 85.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 89.33% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.84% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.46% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.78% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.76% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.71% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.31% | 89.05% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.32% | 89.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.32% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.14% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.13% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.50% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.41% | 96.90% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.71% | 100.00% |
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 | 163078272 |
| LOTUS | LTS0098154 |
| wikiData | Q105163241 |