1-Benzoyl-4-methoxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
| Internal ID | a2aaecc9-fe25-4392-82ed-fb99193567db |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-benzoyl-4-methoxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione |
| SMILES (Canonical) | CC(=CCC1CC2(C(=C(C(=O)C(C2=O)(C1(C)C)C(=O)C3=CC=CC=C3)CC=C(C)C)OC)CC=C(C)C)C |
| SMILES (Isomeric) | CC(=CCC1CC2(C(=C(C(=O)C(C2=O)(C1(C)C)C(=O)C3=CC=CC=C3)CC=C(C)C)OC)CC=C(C)C)C |
| InChI | InChI=1S/C34H44O4/c1-22(2)15-17-26-21-33(20-19-24(5)6)30(38-9)27(18-16-23(3)4)29(36)34(31(33)37,32(26,7)8)28(35)25-13-11-10-12-14-25/h10-16,19,26H,17-18,20-21H2,1-9H3 |
| InChI Key | QCHKXAMVCYXBPF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H44O4 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 8.60 |
| There are no found synonyms. |
![2D Structure of 1-Benzoyl-4-methoxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1-benzoyl-4-methoxy-88-dimethyl-357-tris3-methylbut-2-enylbicyclo331non-3-ene-29-dione.jpg "2D Structure of 1-Benzoyl-4-methoxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-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 | 97.87% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.36% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.36% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.86% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.64% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.20% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.02% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.33% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.56% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.37% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.29% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.10% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.55% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.95% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.67% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.90% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.77% | 99.17% |
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.
| Clusia rosea |
| PubChem | 58740983 |
| LOTUS | LTS0108302 |
| wikiData | Q105218232 |