methyl (1'R,2'R,3S,9'R,11'R)-11'-hydroxy-2,2,2',6',9',11'-hexamethyl-13'-methylidene-6,10',12'-trioxospiro[pyran-3,5'-tricyclo[7.3.1.02,7]tridec-6-ene]-1'-carboxylate
| Internal ID | 9da54355-8526-45cd-ad7a-fb56cba6a3f4 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | methyl (1'R,2'R,3S,9'R,11'R)-11'-hydroxy-2,2,2',6',9',11'-hexamethyl-13'-methylidene-6,10',12'-trioxospiro[pyran-3,5'-tricyclo[7.3.1.02,7]tridec-6-ene]-1'-carboxylate |
| SMILES (Canonical) | CC1=C2CC3(C(=C)C(C2(CCC14C=CC(=O)OC4(C)C)C)(C(=O)C(C3=O)(C)O)C(=O)OC)C |
| SMILES (Isomeric) | CC1=C2C[C@@]3(C(=C)[C@@]([C@@]2(CC[C@]14C=CC(=O)OC4(C)C)C)(C(=O)[C@](C3=O)(C)O)C(=O)OC)C |
| InChI | InChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23-,24-,25-,26-/m1/s1 |
| InChI Key | HYHJAMQARBFCBV-ZFXZZAOISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O7 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of methyl (1'R,2'R,3S,9'R,11'R)-11'-hydroxy-2,2,2',6',9',11'-hexamethyl-13'-methylidene-6,10',12'-trioxospiro[pyran-3,5'-tricyclo[7.3.1.02,7]tridec-6-ene]-1'-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3a92b950-8587-11ee-a1f2-65cd9ea28c45.jpg "2D Structure of methyl (1'R,2'R,3S,9'R,11'R)-11'-hydroxy-2,2,2',6',9',11'-hexamethyl-13'-methylidene-6,10',12'-trioxospiro[pyran-3,5'-tricyclo[7.3.1.02,7]tridec-6-ene]-1'-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.92% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.39% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.96% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.22% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.71% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.71% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.19% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.80% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.95% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.96% | 96.77% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.64% | 97.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.05% | 98.95% |
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.
| Melia azedarach |
| PubChem | 162843613 |
| LOTUS | LTS0124458 |
| wikiData | Q105035317 |