[(1S,4S,5S,6R,9S,10R,12S,14R)-7-(hexanoyloxymethyl)-5,6,12-trihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] decanoate
| Internal ID | 2c694f78-6a3f-4b22-9e2b-8f24e0beb701 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids |
| IUPAC Name | [(1S,4S,5S,6R,9S,10R,12S,14R)-7-(hexanoyloxymethyl)-5,6,12-trihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] decanoate |
| SMILES (Canonical) | CCCCCCCCCC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(CC3C)O)(C)C)COC(=O)CCCCC)O)O)C |
| SMILES (Isomeric) | CCCCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@](C4(C)C)(C[C@H]3C)O)COC(=O)CCCCC)O)O)C |
| InChI | InChI=1S/C36H56O8/c1-7-9-11-12-13-14-16-18-28(38)44-32-23(3)20-34-24(4)21-35(41)29(33(35,5)6)26(31(34)40)19-25(30(39)36(32,34)42)22-43-27(37)17-15-10-8-2/h19-20,24,26,29-30,32,39,41-42H,7-18,21-22H2,1-6H3/t24-,26+,29-,30-,32+,34+,35+,36+/m1/s1 |
| InChI Key | MWTLOMVJDAGFNU-NIUQFNFUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H56O8 |
| Molecular Weight | 616.80 g/mol |
| Exact Mass | 616.39751874 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of [(1S,4S,5S,6R,9S,10R,12S,14R)-7-(hexanoyloxymethyl)-5,6,12-trihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] decanoate](https://plantaedb.com/storage/docs/compounds/2023/11/31b61bc0-85e3-11ee-96d7-edeacb450029.jpg "2D Structure of [(1S,4S,5S,6R,9S,10R,12S,14R)-7-(hexanoyloxymethyl)-5,6,12-trihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] decanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2996 | Q05655 | Protein kinase C delta | 99.56% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.68% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.27% | 89.63% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 95.91% | 98.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.98% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.76% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.65% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.03% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.14% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.07% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.08% | 94.45% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 88.60% | 97.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.46% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.18% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.07% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.03% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.22% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.64% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.60% | 82.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.27% | 90.08% |
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 cornigera |
| PubChem | 49831341 |
| LOTUS | LTS0145569 |
| wikiData | Q105173799 |