(1S,4R,8S,9S,10R)-4-(2-hydroxypropan-2-yl)-9-methyl-8-[(2R)-2-methylbutanoyl]-1,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
| Internal ID | 712eb2bd-bd78-4349-b7bc-7dbe27bc17b0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | (1S,4R,8S,9S,10R)-4-(2-hydroxypropan-2-yl)-9-methyl-8-[(2R)-2-methylbutanoyl]-1,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| SMILES (Canonical) | CCC(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@@H](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/C36H54O5/c1-12-25(8)29(37)36-30(38)27-20-28(33(9,10)40)41-31(27)35(32(36)39,19-17-24(6)7)21-26(16-15-23(4)5)34(36,11)18-13-14-22(2)3/h14-15,17,25-26,28,40H,12-13,16,18-21H2,1-11H3/t25-,26-,28-,34+,35+,36-/m1/s1 |
| InChI Key | XVCBTZARYCTEAR-BERCURQBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H54O5 |
| Molecular Weight | 566.80 g/mol |
| Exact Mass | 566.39712482 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 8.40 |
| There are no found synonyms. |
![2D Structure of (1S,4R,8S,9S,10R)-4-(2-hydroxypropan-2-yl)-9-methyl-8-[(2R)-2-methylbutanoyl]-1,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d376f1e0-861a-11ee-8cc5-999219d19289.jpg "2D Structure of (1S,4R,8S,9S,10R)-4-(2-hydroxypropan-2-yl)-9-methyl-8-[(2R)-2-methylbutanoyl]-1,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-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 | 98.97% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.27% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.75% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.47% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.97% | 89.34% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 89.31% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.15% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.36% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.81% | 96.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.57% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.50% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.11% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.99% | 93.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.90% | 95.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.13% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.64% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.42% | 92.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.42% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.38% | 95.56% |
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 | 162902400 |
| LOTUS | LTS0248933 |
| wikiData | Q105342779 |