(1S,4S,8R,9R,10R,12S)-9-[2-(furan-3-yl)-2-oxoethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
| Internal ID | be4d68cd-6a9e-4d99-aab9-16e5d0c54d2f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | (1S,4S,8R,9R,10R,12S)-9-[2-(furan-3-yl)-2-oxoethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one |
| SMILES (Canonical) | CC1CC2C3(C(CCCC3C1(C)CC(=O)C4=COC=C4)C(=O)O2)C |
| SMILES (Isomeric) | C[C@@H]1C[C@H]2[C@@]3([C@H](CCC[C@@H]3[C@]1(C)CC(=O)C4=COC=C4)C(=O)O2)C |
| InChI | InChI=1S/C20H26O4/c1-12-9-17-20(3)14(18(22)24-17)5-4-6-16(20)19(12,2)10-15(21)13-7-8-23-11-13/h7-8,11-12,14,16-17H,4-6,9-10H2,1-3H3/t12-,14-,16-,17+,19-,20-/m1/s1 |
| InChI Key | YVLGLKBVQAHOHD-SKOVYTBMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (1S,4S,8R,9R,10R,12S)-9-[2-(furan-3-yl)-2-oxoethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/4a95d9d0-861c-11ee-adb8-316abc0cfd58.jpg "2D Structure of (1S,4S,8R,9R,10R,12S)-9-[2-(furan-3-yl)-2-oxoethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.17% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.09% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.40% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.33% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.73% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.89% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.03% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.74% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.63% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.82% | 99.23% |
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.
| Denotarisia linguifolia |
| PubChem | 101589113 |
| LOTUS | LTS0190179 |
| wikiData | Q105365500 |