[(1S,3S,4R,5R,6R,8S,9R,12S,13S)-6,9,12-trimethyl-3-(2-oxopropyl)-12-(3-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-5-yl] acetate
| Internal ID | 3f04766a-51ee-4f39-a510-c5d058bc6c25 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [(1S,3S,4R,5R,6R,8S,9R,12S,13S)-6,9,12-trimethyl-3-(2-oxopropyl)-12-(3-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-5-yl] acetate |
| SMILES (Canonical) | CC1CC2C(COC(C3C2C(C1OC(=O)C)C(O3)CC(=O)C)(C)CCC=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@H]2[C@H](CO[C@@]([C@@H]3[C@@H]2[C@@H]([C@@H]1OC(=O)C)[C@@H](O3)CC(=O)C)(C)CCC=O)C |
| InChI | InChI=1S/C22H34O6/c1-12-9-16-13(2)11-26-22(5,7-6-8-23)21-18(16)19(20(12)27-15(4)25)17(28-21)10-14(3)24/h8,12-13,16-21H,6-7,9-11H2,1-5H3/t12-,13+,16+,17+,18+,19+,20-,21+,22+/m1/s1 |
| InChI Key | JCKGLZCOLJWKSN-HILCIDSOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H34O6 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,4R,5R,6R,8S,9R,12S,13S)-6,9,12-trimethyl-3-(2-oxopropyl)-12-(3-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/41083e30-8614-11ee-9927-d30614a4df0c.jpg "2D Structure of [(1S,3S,4R,5R,6R,8S,9R,12S,13S)-6,9,12-trimethyl-3-(2-oxopropyl)-12-(3-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-5-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.16% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.34% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.74% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.62% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.53% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.27% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.52% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.42% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.85% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.61% | 89.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.64% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.80% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.05% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.77% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.22% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.14% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.13% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.08% | 97.14% |
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 | 16099444 |
| LOTUS | LTS0078999 |
| wikiData | Q105124880 |