(2E,4E)-6-[(1R,3R,5R,7R,9S)-3-benzoyl-7-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-4,4-dimethyl-9-(2-methylprop-1-enyl)-2,8,10-trioxo-1-adamantyl]-3,4-dimethylhexa-2,4-dienal
| Internal ID | e4d64cfe-4d7a-4f27-a5fa-918c8c550ce9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (2E,4E)-6-[(1R,3R,5R,7R,9S)-3-benzoyl-7-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-4,4-dimethyl-9-(2-methylprop-1-enyl)-2,8,10-trioxo-1-adamantyl]-3,4-dimethylhexa-2,4-dienal |
| SMILES (Canonical) | CCC(C)CC(C)C=CC12CC3C(C(C1=O)(C(=O)C(C2=O)(C3(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C(=CC=O)C)C=C(C)C |
| SMILES (Isomeric) | CC[C@@H](C)C[C@@H](C)/C=C/[C@]12C[C@@H]3[C@@H]([C@](C1=O)(C(=O)[C@](C2=O)(C3(C)C)C(=O)C4=CC=CC=C4)C/C=C(\C)/C(=C/C=O)/C)C=C(C)C |
| InChI | InChI=1S/C40H50O5/c1-10-26(4)23-27(5)16-19-38-24-32-31(22-25(2)3)39(34(38)43,20-17-28(6)29(7)18-21-41)36(45)40(35(38)44,37(32,8)9)33(42)30-14-12-11-13-15-30/h11-19,21-22,26-27,31-32H,10,20,23-24H2,1-9H3/b19-16+,28-17+,29-18+/t26-,27+,31+,32-,38+,39-,40+/m1/s1 |
| InChI Key | DRBMJJASDPWRHG-JISNUKOHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H50O5 |
| Molecular Weight | 610.80 g/mol |
| Exact Mass | 610.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 9.90 |
| There are no found synonyms. |
![2D Structure of (2E,4E)-6-[(1R,3R,5R,7R,9S)-3-benzoyl-7-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-4,4-dimethyl-9-(2-methylprop-1-enyl)-2,8,10-trioxo-1-adamantyl]-3,4-dimethylhexa-2,4-dienal](https://plantaedb.com/storage/docs/compounds/2023/11/0b25a8a0-870e-11ee-8fdd-2d1e5228ea61.jpg "2D Structure of (2E,4E)-6-[(1R,3R,5R,7R,9S)-3-benzoyl-7-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-4,4-dimethyl-9-(2-methylprop-1-enyl)-2,8,10-trioxo-1-adamantyl]-3,4-dimethylhexa-2,4-dienal")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.05% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.20% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.83% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.36% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.70% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.04% | 93.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.95% | 95.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.34% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.96% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.85% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.35% | 85.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.19% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.18% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.72% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.20% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 80.82% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.63% | 97.14% |
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 sinaicum |
| PubChem | 162888330 |
| LOTUS | LTS0218981 |
| wikiData | Q104987325 |