3-[2-[(1S,4S,5R,6S,8R)-11-(hydroxymethyl)-4,5-dimethyl-9-oxatricyclo[6.2.2.01,6]dodec-11-en-5-yl]ethyl]-2H-furan-5-one
| Internal ID | 8962a078-d170-46cc-a6bb-ac9da67d49cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[2-[(1S,4S,5R,6S,8R)-11-(hydroxymethyl)-4,5-dimethyl-9-oxatricyclo[6.2.2.01,6]dodec-11-en-5-yl]ethyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-13-3-6-20-12-24-16(8-15(20)10-21)9-17(20)19(13,2)5-4-14-7-18(22)23-11-14/h7-8,13,16-17,21H,3-6,9-12H2,1-2H3/t13-,16-,17-,19+,20+/m0/s1 |
| InChI Key | GDDRIFSPVYVEHI-PCOHPHRISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 3-[2-[(1S,4S,5R,6S,8R)-11-(hydroxymethyl)-4,5-dimethyl-9-oxatricyclo[6.2.2.01,6]dodec-11-en-5-yl]ethyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/650ff7d0-85e4-11ee-a629-d54f927167c0.jpg "2D Structure of 3-[2-[(1S,4S,5R,6S,8R)-11-(hydroxymethyl)-4,5-dimethyl-9-oxatricyclo[6.2.2.01,6]dodec-11-en-5-yl]ethyl]-2H-furan-5-one")
| 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 | 96.44% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.41% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.35% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.85% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.12% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.92% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.86% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.05% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.16% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.08% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.98% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.04% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.69% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.34% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.49% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.58% | 95.71% |
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.
| Gutierrezia dracunculoides |
| PubChem | 10544576 |
| LOTUS | LTS0220943 |
| wikiData | Q105006677 |