[(1R,2R,3R,4R,6R,8R,9E,12S,13S,14R,15S)-3,4,6,12,13,15-hexaacetyloxy-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate
| Internal ID | 424f06fb-497a-409a-b94d-71a8c254661e |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | [(1R,2R,3R,4R,6R,8R,9E,12S,13S,14R,15S)-3,4,6,12,13,15-hexaacetyloxy-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1C(C(C(C=CC(C(=O)C2(CC(C(C2C3C1(CCC(=O)O3)OC(=O)C)OC(=O)C)(C)OC(=O)C)OC(=O)C)(C)O)(C)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(C)C(=O)O[C@@H]1[C@H]([C@H](C(/C=C/[C@@](C(=O)[C@]2(C[C@@]([C@@H]([C@@H]2[C@@H]3[C@]1(CCC(=O)O3)OC(=O)C)OC(=O)C)(C)OC(=O)C)OC(=O)C)(C)O)(C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C38H52O18/c1-18(2)32(46)53-31-27(49-19(3)39)30(51-21(5)41)34(9,10)15-16-35(11,48)33(47)38(56-24(8)44)17-36(12,54-22(6)42)28(50-20(4)40)26(38)29-37(31,55-23(7)43)14-13-25(45)52-29/h15-16,18,26-31,48H,13-14,17H2,1-12H3/b16-15+/t26-,27+,28-,29-,30-,31-,35-,36-,37+,38-/m1/s1 |
| InChI Key | KOPJPWSRYZRWPD-QIPSFQQVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C38H52O18 |
| Molecular Weight | 796.80 g/mol |
| Exact Mass | 796.31536481 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,4R,6R,8R,9E,12S,13S,14R,15S)-3,4,6,12,13,15-hexaacetyloxy-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8db76470-8515-11ee-8158-e507c2559747.jpg "2D Structure of [(1R,2R,3R,4R,6R,8R,9E,12S,13S,14R,15S)-3,4,6,12,13,15-hexaacetyloxy-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-14-yl] 2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.33% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.73% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.09% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.60% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.74% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.31% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.95% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.21% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.47% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.82% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.49% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.33% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.47% | 92.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.98% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.31% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 81.92% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.79% | 82.69% |
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.
| Euphorbia dendroides |
| Euphorbia terracina |
| PubChem | 70682618 |
| LOTUS | LTS0121021 |
| wikiData | Q105143922 |