[(1S,2S,4aR,8S,8aR)-3',3',8,8a-tetramethyl-3-oxospiro[4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl] acetate
| Internal ID | a2fc7b6e-6f4c-4e34-b136-584897f27aac |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(1S,2S,4aR,8S,8aR)-3',3',8,8a-tetramethyl-3-oxospiro[4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl] acetate |
| SMILES (Canonical) | CC1CCCC2C1(C(C3(C(=O)C2)C(O3)(C)C)OC(=O)C)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@H]2[C@@]1([C@@H]([C@@]3(C(=O)C2)C(O3)(C)C)OC(=O)C)C |
| InChI | InChI=1S/C17H26O4/c1-10-7-6-8-12-9-13(19)17(15(3,4)21-17)14(16(10,12)5)20-11(2)18/h10,12,14H,6-9H2,1-5H3/t10-,12+,14-,16+,17-/m0/s1 |
| InChI Key | DPWOQVYZNDXRAN-FAFYTPQBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H26O4 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 55.90 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4aR,8S,8aR)-3',3',8,8a-tetramethyl-3-oxospiro[4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b430aac0-848c-11ee-89ec-292e1b058506.jpg "2D Structure of [(1S,2S,4aR,8S,8aR)-3',3',8,8a-tetramethyl-3-oxospiro[4,4a,5,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl] acetate")
| 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 | 95.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.81% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.37% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.74% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.65% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.39% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.23% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.72% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.99% | 93.04% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.34% | 98.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.34% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.19% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.14% | 94.00% |
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.
| Ligularia lamarum |
| PubChem | 101780472 |
| LOTUS | LTS0207950 |
| wikiData | Q104986750 |