(1S,3R,4R,6S,8R)-8-benzoyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-3-(3-methylbut-2-enyl)tricyclo[4.3.1.13,8]undecane-2,9,11-trione
| Internal ID | 2d0434ad-5d9c-42db-805c-90eb61b85084 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,3R,4R,6S,8R)-8-benzoyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-3-(3-methylbut-2-enyl)tricyclo[4.3.1.13,8]undecane-2,9,11-trione |
| SMILES (Canonical) | CC(=CCCC(=CCC12CC3CC(C(C1=O)(C(=O)C(C2=O)(C3(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C)C(C)(C)O)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/C[C@]12C[C@@H]3C[C@H]([C@](C1=O)(C(=O)[C@](C2=O)(C3(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C)C(C)(C)O)/C)C |
| InChI | InChI=1S/C38H50O5/c1-24(2)14-13-15-26(5)19-20-36-23-28-22-29(35(8,9)43)37(31(36)40,21-18-25(3)4)33(42)38(32(36)41,34(28,6)7)30(39)27-16-11-10-12-17-27/h10-12,14,16-19,28-29,43H,13,15,20-23H2,1-9H3/b26-19+/t28-,29-,36-,37+,38-/m0/s1 |
| InChI Key | GGXZVCSJJZPQKC-BZZHEQSESA-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 (1S,3R,4R,6S,8R)-8-benzoyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-3-(3-methylbut-2-enyl)tricyclo[4.3.1.13,8]undecane-2,9,11-trione](https://plantaedb.com/storage/docs/compounds/2023/11/a4f41e40-84c4-11ee-9fde-db69eba6aa53.jpg "2D Structure of (1S,3R,4R,6S,8R)-8-benzoyl-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-3-(3-methylbut-2-enyl)tricyclo[4.3.1.13,8]undecane-2,9,11-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 | 96.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.59% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 93.44% | 94.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.15% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.01% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.42% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.24% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.55% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.37% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.96% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.51% | 94.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.09% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.71% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.56% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.13% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.05% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.56% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.39% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.20% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.16% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.01% | 89.00% |
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 erectum |
| PubChem | 163190219 |
| LOTUS | LTS0141651 |
| wikiData | Q105008368 |