[(1R,2R,3S,4S,5S,7S,8R)-3-hydroxy-2,6,6,9-tetramethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] (2R)-2-methylbutanoate
| Internal ID | 50b81759-722c-483a-8ce5-ecd4a49a55a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | [(1R,2R,3S,4S,5S,7S,8R)-3-hydroxy-2,6,6,9-tetramethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(C2(C3C(C2C(=O)C=C3C)C(C1OC(=O)C(=CC)C)(C)C)C)O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1[C@H]([C@@]2([C@@H]3[C@@H]([C@H]2C(=O)C=C3C)C([C@@H]1OC(=O)/C(=C\C)/C)(C)C)C)O |
| InChI | InChI=1S/C25H36O6/c1-9-12(3)22(28)30-19-20(27)25(8)16-14(5)11-15(26)17(25)18(16)24(6,7)21(19)31-23(29)13(4)10-2/h10-12,16-21,27H,9H2,1-8H3/b13-10-/t12-,16+,17-,18+,19+,20-,21-,25-/m1/s1 |
| InChI Key | DYTXHTOOJCWZQE-OFVFPHRUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O6 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3S,4S,5S,7S,8R)-3-hydroxy-2,6,6,9-tetramethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/861147e0-86bb-11ee-b23e-4ba0b5dc92b3.jpg "2D Structure of [(1R,2R,3S,4S,5S,7S,8R)-3-hydroxy-2,6,6,9-tetramethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] (2R)-2-methylbutanoate")
| 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 | 97.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.91% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.54% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.10% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.58% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.15% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.90% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.45% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.19% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.10% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.82% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.18% | 90.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.12% | 89.34% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.55% | 97.79% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.65% | 93.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.18% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.86% | 91.07% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.36% | 98.75% |
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.
| Solanum torvum |
| Stevia connata |
| Stevia porphyrea |
| PubChem | 162936051 |
| LOTUS | LTS0062806 |
| wikiData | Q105031722 |