(1S,4S,8R,9S,12R)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one
| Internal ID | 6b79610d-2647-455f-b119-f90871375bea |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | (1S,4S,8R,9S,12R)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one |
| SMILES (Canonical) | CC1=CC2C3C(C1CC(=O)C4=COC=C4)(CCCC3(C(=O)O2)C)C |
| SMILES (Isomeric) | CC1=C[C@H]2[C@@H]3[C@@]([C@H]1CC(=O)C4=COC=C4)(CCC[C@@]3(C(=O)O2)C)C |
| InChI | InChI=1S/C20H24O4/c1-12-9-16-17-19(2,6-4-7-20(17,3)18(22)24-16)14(12)10-15(21)13-5-8-23-11-13/h5,8-9,11,14,16-17H,4,6-7,10H2,1-3H3/t14-,16-,17+,19+,20-/m0/s1 |
| InChI Key | PHCHZWZHTDPULA-BEUFEYIVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O4 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (1S,4S,8R,9S,12R)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/aee903e0-8620-11ee-bd77-214862f15e66.jpg "2D Structure of (1S,4S,8R,9S,12R)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.95% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.37% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.09% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.29% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.87% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.68% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.79% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.64% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.62% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.40% | 91.11% |
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.
| Hypoestes purpurea |
| PubChem | 162974969 |
| LOTUS | LTS0041589 |
| wikiData | Q105208866 |