3-Methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione
| Internal ID | 79fc3ecd-9704-4bd1-9ce0-88cb2b47967a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione |
| SMILES (Canonical) | CC1C2CCC3C4(CCCC5(C4C(OC5)OC)C)COC(=O)C3(C2)C1=O |
| SMILES (Isomeric) | CC1C2CCC3C4(CCCC5(C4C(OC5)OC)C)COC(=O)C3(C2)C1=O |
| InChI | InChI=1S/C21H30O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h12-15,17H,4-11H2,1-3H3 |
| InChI Key | YPVJSAYFTDREBJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of 3-Methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3c6afe50-8599-11ee-88b6-7f5b95ecbaa2.jpg "2D Structure of 3-Methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.85% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 92.79% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.62% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.47% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.70% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.63% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.50% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.62% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.39% | 94.45% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.28% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.95% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.68% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.41% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.89% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.94% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.42% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.27% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.36% | 92.50% |
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.
| Isodon eriocalyx |
| Isodon rubescens |
| PubChem | 5247758 |
| LOTUS | LTS0255640 |
| wikiData | Q105351880 |