(1R,4S,8R,9R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9-methyl-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 | c13e3a87-32a9-463e-b837-e8708829958e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (1R,4S,8R,9R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9-methyl-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) | CC(=CCCC1(C(CC2(C3=C(CC(O3)C(C)(C)O)C(=O)C1(C2=O)C(=O)C4=CC=CC=C4)CC=C(C)C)CC=C(C)C)C)C |
| SMILES (Isomeric) | CC(=CCC[C@@]1([C@H](C[C@@]2(C3=C(C[C@H](O3)C(C)(C)O)C(=O)[C@]1(C2=O)C(=O)C4=CC=CC=C4)CC=C(C)C)CC=C(C)C)C)C |
| InChI | InChI=1S/C38H50O5/c1-24(2)14-13-20-36(9)28(18-17-25(3)4)23-37(21-19-26(5)6)33-29(22-30(43-33)35(7,8)42)32(40)38(36,34(37)41)31(39)27-15-11-10-12-16-27/h10-12,14-17,19,28,30,42H,13,18,20-23H2,1-9H3/t28-,30-,36+,37+,38-/m0/s1 |
| InChI Key | YZIYZGORSQUAAQ-PJUUHHLVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H50O5 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 8.70 |
| There are no found synonyms. |
![2D Structure of (1R,4S,8R,9R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9-methyl-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/2023/11/97090140-8604-11ee-88b2-87e3fd830047.jpg "2D Structure of (1R,4S,8R,9R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9-methyl-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.26% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.87% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.00% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.42% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.22% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.37% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.87% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.77% | 85.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.03% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.11% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.04% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.90% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.27% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.86% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.61% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.09% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.04% | 93.00% |
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 henryi |
| PubChem | 46216837 |
| LOTUS | LTS0263138 |
| wikiData | Q105369269 |