[(1S,2R,4R,5S,8R,9S,13R,14S,17S,18S,20S)-9-formyl-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate
| Internal ID | 361a528d-8ff4-48d8-97a1-149cbfaa218d |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [(1S,2R,4R,5S,8R,9S,13R,14S,17S,18S,20S)-9-formyl-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(CCC3C2(CCC4C3(CCCC4(C)C=O)C)C)C5OC6C1(O5)CC(=O)O6 |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC[C@]4(C)C=O)C)C)[C@@H]5O[C@@H]6[C@]1(O5)CC(=O)O6 |
| InChI | InChI=1S/C27H38O7/c1-15(29)31-20-12-17-16(22-33-23-27(20,34-22)13-21(30)32-23)6-7-19-25(17,3)11-8-18-24(2,14-28)9-5-10-26(18,19)4/h14,16-20,22-23H,5-13H2,1-4H3/t16-,17+,18-,19-,20+,22+,23+,24+,25-,26-,27-/m0/s1 |
| InChI Key | GNCDPZANMKFHKX-BBTNSOHDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H38O7 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4R,5S,8R,9S,13R,14S,17S,18S,20S)-9-formyl-5,9,13-trimethyl-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/2023/11/1d74b910-8743-11ee-90fa-7f9f65f0af67.jpg "2D Structure of [(1S,2R,4R,5S,8R,9S,13R,14S,17S,18S,20S)-9-formyl-5,9,13-trimethyl-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 | 97.67% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.91% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.43% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.91% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.88% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.55% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.72% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.59% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.44% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.92% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.54% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.21% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 83.37% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.09% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.06% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.31% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.61% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.06% | 92.62% |
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 | 162844167 |
| LOTUS | LTS0090711 |
| wikiData | Q105012284 |