[(1S,4S,8S,9R,10R,11S,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate
| Internal ID | d7bdd653-8c8d-411e-9da2-fbd028596e3e |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(1S,4S,8S,9R,10R,11S,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate |
| SMILES (Canonical) | CC1C(C2C3C(CCCC3(C1(CCC4=COC=C4)O)C)(C(=O)O2)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H]([C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C)OC(=O)C |
| InChI | InChI=1S/C22H30O6/c1-13-16(27-14(2)23)17-18-20(3,19(24)28-17)8-5-9-21(18,4)22(13,25)10-6-15-7-11-26-12-15/h7,11-13,16-18,25H,5-6,8-10H2,1-4H3/t13-,16+,17-,18+,20+,21+,22-/m1/s1 |
| InChI Key | WVBHIVUCJQTJIG-DYUKNDHMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 86.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(1S,4S,8S,9R,10R,11S,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c69787c0-8549-11ee-aba6-c7714c7fe47b.jpg "2D Structure of [(1S,4S,8S,9R,10R,11S,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-11-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.08% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.74% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.05% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.89% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.67% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.54% | 83.82% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.43% | 94.80% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.06% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.77% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.61% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.72% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.54% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.27% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.59% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.98% | 95.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.73% | 97.79% |
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.
| Ballota nigra |
| PubChem | 21596485 |
| LOTUS | LTS0044569 |
| wikiData | Q105313433 |