[(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] (2R)-2-methylbutanoate
| Internal ID | 784b6945-f231-4fa6-a3ac-17a1e6979ba7 |
| 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] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC(C2CC(OC(=O)C23C(O3)CCC(C1=O)(C)C)C4=COC=C4)C |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1C[C@H]([C@@H]2C[C@@H](OC(=O)[C@@]23[C@@H](O3)CCC(C1=O)(C)C)C4=COC=C4)C |
| InChI | InChI=1S/C25H34O7/c1-6-14(2)22(27)30-19-11-15(3)17-12-18(16-8-10-29-13-16)31-23(28)25(17)20(32-25)7-9-24(4,5)21(19)26/h8,10,13-15,17-20H,6-7,9,11-12H2,1-5H3/t14-,15-,17+,18-,19+,20+,25+/m1/s1 |
| InChI Key | UQAHVIIBRSKKBV-ZVRZZMQISA-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 | 4.30 |
| 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] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2c49c070-861e-11ee-9bd3-cdc57af48777.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] (2R)-2-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.50% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.22% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.36% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.18% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.00% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.47% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.70% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.56% | 98.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.97% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.37% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.52% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.91% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.78% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.24% | 94.80% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.00% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.06% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.89% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.73% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.55% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.41% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.34% | 100.00% |
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 | 162937430 |
| LOTUS | LTS0032895 |
| wikiData | Q105277113 |