(1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
| Internal ID | a863f373-00a8-4367-a6f2-4291260a960d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione |
| SMILES (Canonical) | CC(C)C=CCCC(=CCC12CC3CC4C(CCC4(C1=O)C(=O)C(C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)(C)C)C |
| SMILES (Isomeric) | CC(C)/C=C/CC/C(=C/C[C@]12C[C@H]3C[C@H]4[C@@](C1=O)(CCC4(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)/C |
| InChI | InChI=1S/C36H46O4/c1-23(2)13-11-12-14-24(3)17-18-34-22-26-21-27-32(4,5)19-20-35(27,29(34)38)31(40)36(30(34)39,33(26,6)7)28(37)25-15-9-8-10-16-25/h8-11,13,15-17,23,26-27H,12,14,18-22H2,1-7H3/b13-11+,24-17+/t26-,27-,34+,35-,36+/m1/s1 |
| InChI Key | QFDCMSGQKRHGOR-XVUQMAPESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H46O4 |
| Molecular Weight | 542.70 g/mol |
| Exact Mass | 542.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 8.90 |
| BDBM50090182 |
![2D Structure of (1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione](https://plantaedb.com/storage/docs/compounds/2023/11/0db6ee00-860d-11ee-ae8e-e917ab2dcc36.jpg "2D Structure of (1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione")
| 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 | 96.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.48% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.54% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.53% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.54% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.71% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.31% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.28% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.69% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.08% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.17% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.50% | 85.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.41% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.16% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.29% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.62% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.60% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.74% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.42% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.32% | 94.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.15% | 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 henryi |
| PubChem | 122178959 |
| LOTUS | LTS0057563 |
| wikiData | Q105219493 |