[(1R,2S,6R,10S,11R,13S,15R)-8-(dodecanoyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate
| Internal ID | c6df7aa2-7bd5-485c-b17e-c1adaec79ad8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids > Phorbol esters |
| IUPAC Name | [(1R,2S,6R,10S,11R,13S,15R)-8-(dodecanoyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OC12CC(C3(C(C1C2(C)C)C=C(CC4(C3C=C(C4=O)C)O)COC(=O)CCCCCCCCCCC)O)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)CCCCCCCCCCC)O)C |
| InChI | InChI=1S/C48H80O7/c1-7-9-11-13-15-17-18-19-20-22-24-26-28-30-42(50)55-47-33-37(4)48(53)39(43(47)45(47,5)6)32-38(34-46(52)40(48)31-36(3)44(46)51)35-54-41(49)29-27-25-23-21-16-14-12-10-8-2/h31-32,37,39-40,43,52-53H,7-30,33-35H2,1-6H3/t37-,39+,40-,43-,46-,47+,48-/m1/s1 |
| InChI Key | RFRBIYAWVMLBNO-SBTYZKORSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C48H80O7 |
| Molecular Weight | 769.10 g/mol |
| Exact Mass | 768.59040489 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 13.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,6R,10S,11R,13S,15R)-8-(dodecanoyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/10972320-8727-11ee-8b70-93e59bd7a6a4.jpg "2D Structure of [(1R,2S,6R,10S,11R,13S,15R)-8-(dodecanoyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.42% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.22% | 98.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.10% | 89.63% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.94% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.87% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.13% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.10% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.53% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.30% | 92.50% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 89.25% | 97.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.15% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.91% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.56% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.80% | 99.23% |
| CHEMBL4794 | Q8NER1 | Vanilloid receptor | 82.83% | 98.97% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.23% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.52% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.52% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.29% | 90.17% |
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.
| Neoboutonia macrocalyx |
| PubChem | 16681475 |
| LOTUS | LTS0081164 |
| wikiData | Q105235546 |