[(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-3,4,12,13,15-pentaacetyloxy-6-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 | 7577067a-675d-42af-b6ab-e97e524074c5 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | [(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-3,4,12,13,15-pentaacetyloxy-6-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H50O16/c1-17(2)32(44)50-31-26(46-19(4)37)30(48-21(6)39)33(9,10)14-12-18(3)27(43)35(45)16-34(11,51-22(7)40)28(47-20(5)38)25(35)29-36(31,52-23(8)41)15-13-24(42)49-29/h12,14,17-18,25-26,28-31,45H,13,15-16H2,1-11H3/b14-12+/t18-,25+,26-,28+,29+,30+,31+,34+,35+,36-/m0/s1 |
| InChI Key | AALSAFLHXNIBQV-HQBMOIGTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H50O16 |
| Molecular Weight | 738.80 g/mol |
| Exact Mass | 738.30988550 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-3,4,12,13,15-pentaacetyloxy-6-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/d0579960-87fc-11ee-9918-15e9d11123f6.jpg "2D Structure of [(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-3,4,12,13,15-pentaacetyloxy-6-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.27% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.67% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.46% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.52% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.43% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.08% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.62% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.91% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.15% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.52% | 90.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.45% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.97% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.93% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.97% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.89% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.28% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.97% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.81% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.79% | 85.14% |
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.
| Euphorbia terracina |
| PubChem | 101701623 |
| LOTUS | LTS0094353 |
| wikiData | Q104908027 |