[(1S,3S,8S,10R,11S,13R)-13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.01,3]pentadecan-8-yl] 3-methylbutanoate
| Internal ID | f5b5bda0-5a08-4776-ba57-b2e6553ea173 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | [(1S,3S,8S,10R,11S,13R)-13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.01,3]pentadecan-8-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1CC(C(=O)C(CCC2C3(C1CC(OC3=O)C4=COC=C4)O2)(C)C)OC(=O)CC(C)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H](C(=O)C(CC[C@H]2[C@]3([C@H]1C[C@@H](OC3=O)C4=COC=C4)O2)(C)C)OC(=O)CC(C)C |
| InChI | InChI=1S/C25H34O7/c1-14(2)10-21(26)30-19-11-15(3)17-12-18(16-7-9-29-13-16)31-23(28)25(17)20(32-25)6-8-24(4,5)22(19)27/h7,9,13-15,17-20H,6,8,10-12H2,1-5H3/t15-,17+,18-,19+,20+,25+/m1/s1 |
| InChI Key | ZMBCGUSHOFUDQY-CJAYBFIESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 95.30 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,8S,10R,11S,13R)-13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.01,3]pentadecan-8-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b3754a90-8705-11ee-b358-a370e76c6929.jpg "2D Structure of [(1S,3S,8S,10R,11S,13R)-13-(furan-3-yl)-6,6,10-trimethyl-7,15-dioxo-2,14-dioxatricyclo[9.4.0.01,3]pentadecan-8-yl] 3-methylbutanoate")
| 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 | 97.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.34% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.45% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.23% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.80% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.76% | 94.45% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.25% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.83% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.48% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.98% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.40% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.92% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.17% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.63% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.16% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.49% | 97.14% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.36% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.29% | 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.
| Nidorella hottentotica |
| PubChem | 163190377 |
| LOTUS | LTS0175062 |
| wikiData | Q105379318 |