8-Benzoyl-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
| Internal ID | 784eb2c8-9153-4fe0-92a2-6e96cad16a27 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 8-benzoyl-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione |
| SMILES (Canonical) | CC(=CCC1CC23CC(OC2=C(C(=O)C(C3=O)(C1(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C)C5(CCC(O5)C(C)(C)O)C)C |
| SMILES (Isomeric) | CC(=CCC1CC23CC(OC2=C(C(=O)C(C3=O)(C1(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C)C5(CCC(O5)C(C)(C)O)C)C |
| InChI | InChI=1S/C38H50O6/c1-23(2)15-17-26-21-37-22-29(36(9)20-19-28(44-36)35(7,8)42)43-32(37)27(18-16-24(3)4)31(40)38(33(37)41,34(26,5)6)30(39)25-13-11-10-12-14-25/h10-16,26,28-29,42H,17-22H2,1-9H3 |
| InChI Key | SQZHBAKXXWPYAL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H50O6 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 7.40 |
| There are no found synonyms. |
![2D Structure of 8-Benzoyl-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8a7f50d0-83a7-11ee-9f06-91c78bc819c5.jpg "2D Structure of 8-Benzoyl-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.04% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.00% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.13% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.77% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.52% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.91% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.75% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 86.20% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.03% | 93.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.58% | 94.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.61% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.25% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.15% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.08% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.92% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.35% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.69% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.68% | 91.07% |
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 erectum |
| Ziziphus jujuba |
| PubChem | 75104405 |
| LOTUS | LTS0274498 |
| wikiData | Q105289773 |