(3R,5R,6S,7R,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione
| Internal ID | 9e8e7cbf-7b6b-4ce9-ac7a-2cee2129ef6a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (3R,5R,6S,7R,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione |
| SMILES (Canonical) | CC(C)C1CC23C(C4CC(C2=O)(C(=O)C(C3=O)(C4(C)C)C(=O)C5=CC=CC=C5)CC=C(C)CCC=C(C)C)C(C1(C)C)O |
| SMILES (Isomeric) | CC(C)[C@H]1CC23[C@H]([C@H]4C[C@@](C2=O)(C(=O)[C@@](C3=O)(C4(C)C)C(=O)C5=CC=CC=C5)CC=C(C)CCC=C(C)C)[C@H](C1(C)C)O |
| InChI | InChI=1S/C38H50O5/c1-22(2)14-13-15-24(5)18-19-36-20-27-28-30(40)34(6,7)26(23(3)4)21-37(28,31(36)41)33(43)38(32(36)42,35(27,8)9)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,23,26-28,30,40H,13,15,19-21H2,1-9H3/t26-,27-,28-,30-,36+,37?,38+/m1/s1 |
| InChI Key | DEQAWTTZWHYRGD-OPBBHXPPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H50O5 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 8.70 |
| There are no found synonyms. |
![2D Structure of (3R,5R,6S,7R,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione](https://plantaedb.com/storage/docs/compounds/2023/11/df64b760-8658-11ee-9248-594ff1c4e26d.jpg "2D Structure of (3R,5R,6S,7R,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.83% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.15% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.43% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.27% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.44% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.93% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.56% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.26% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.22% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.16% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.48% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.19% | 93.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.88% | 94.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.60% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.53% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.45% | 93.56% |
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 | 162828687 |
| LOTUS | LTS0149449 |
| wikiData | Q104977424 |