[(1S,2R,4R,5S,13S,17S,18S,20S)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate
| Internal ID | de88fd78-5b06-4b6a-bdd7-e5a4a3611ce9 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [(1S,2R,4R,5S,13S,17S,18S,20S)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O6/c1-15(28)30-20-13-17-16(22-32-23-27(20,33-22)14-21(29)31-23)7-8-19-25(17,4)12-9-18-24(2,3)10-6-11-26(18,19)5/h16-20,22-23H,6-14H2,1-5H3/t16-,17+,18?,19?,20+,22+,23+,25-,26-,27-/m0/s1 |
| InChI Key | CWBFEEAOFCIILT-VOYAUBRZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O6 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4R,5S,13S,17S,18S,20S)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f5d130e0-864a-11ee-9861-61cfc51fe2fa.jpg "2D Structure of [(1S,2R,4R,5S,13S,17S,18S,20S)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.06% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.70% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.34% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.05% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.23% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.16% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.37% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.62% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.69% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.10% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 82.35% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.23% | 100.00% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.95% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.01% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.51% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.38% | 96.77% |
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.
| There are no matching plants. |
| PubChem | 102426148 |
| LOTUS | LTS0147926 |
| wikiData | Q104971136 |