1-Benzoyl-5-hydroperoxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione
| Internal ID | fcf7d9cd-4970-41d4-9d5a-952627c3987b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-benzoyl-5-hydroperoxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione |
| SMILES (Canonical) | CC(=CCC1CC2(C(=O)C3=C(C(C2=O)(C1(C)C)C(=O)C4=CC=CC=C4)OC(C(C3)OO)(C)C)CC=C(C)C)C |
| SMILES (Isomeric) | CC(=CCC1CC2(C(=O)C3=C(C(C2=O)(C1(C)C)C(=O)C4=CC=CC=C4)OC(C(C3)OO)(C)C)CC=C(C)C)C |
| InChI | InChI=1S/C33H42O6/c1-20(2)14-15-23-19-32(17-16-21(3)4)27(35)24-18-25(39-37)31(7,8)38-28(24)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3 |
| InChI Key | QSBKSFLMMQOILO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H42O6 |
| Molecular Weight | 534.70 g/mol |
| Exact Mass | 534.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 6.80 |
| SCHEMBL31345847 |
![2D Structure of 1-Benzoyl-5-hydroperoxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3cf9b530-8646-11ee-871b-913f708b7667.jpg "2D Structure of 1-Benzoyl-5-hydroperoxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-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 | 98.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.95% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.51% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.15% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.21% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.13% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.36% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.83% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.61% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.28% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.70% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.98% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.83% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.54% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.15% | 97.50% |
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.
| Mammea punctata |
| PubChem | 44559882 |
| LOTUS | LTS0015082 |
| wikiData | Q105226843 |