[(1S,2S,3S,4S,5R,8R,9R,10R,11S,12Z,14S,17R)-2,5,9,10-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate
| Internal ID | 1bd458ba-45e7-4869-807e-9a0cf0869fae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4S,5R,8R,9R,10R,11S,12Z,14S,17R)-2,5,9,10-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H50O14/c1-10-11-12-13-14-15-26(41)49-27-19(2)18-25-36(35(9,50-36)32(42)48-25)31(47-23(6)40)29-33(7,17-16-24(34(29,8)43)44-20(3)37)30(46-22(5)39)28(27)45-21(4)38/h16-18,24-25,27-31,43H,10-15H2,1-9H3/b19-18-/t24-,25+,27+,28-,29-,30+,31+,33-,34-,35+,36+/m1/s1 |
| InChI Key | SDDBDSSLCGRGSD-KTDZIGBASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H50O14 |
| Molecular Weight | 706.80 g/mol |
| Exact Mass | 706.32005626 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4S,5R,8R,9R,10R,11S,12Z,14S,17R)-2,5,9,10-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6c44af00-8744-11ee-b737-3dd4b5a409de.jpg "2D Structure of [(1S,2S,3S,4S,5R,8R,9R,10R,11S,12Z,14S,17R)-2,5,9,10-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.86% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.96% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.84% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.28% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.24% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.87% | 85.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.74% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.63% | 98.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.44% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.38% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.01% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.99% | 97.25% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 87.98% | 97.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.54% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.04% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.65% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.27% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.07% | 94.80% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.85% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.39% | 93.56% |
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.
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| There are no matching plants. |
| PubChem | 162979375 |
| LOTUS | LTS0221622 |
| wikiData | Q105250568 |