[(1R,2S,4R,5S,6S,10S,11S,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate
| Internal ID | a66a2d23-58ec-459f-80d2-0e7ae9680842 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | [(1R,2S,4R,5S,6S,10S,11S,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O8/c1-6-7-8-9-10-11-12-13-14-15-22(34)39-30-17-20(3)31(37)21-16-19(2)25(35)32(21,38)27(36)29(18-33)26(40-29)23(31)24(30)28(30,4)5/h16,20-21,23-24,26-27,33,36-38H,6-15,17-18H2,1-5H3/t20-,21+,23-,24-,26+,27-,29+,30+,31-,32-/m1/s1 |
| InChI Key | JGUYJMIAKPTIAH-DVCYGWAUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H50O8 |
| Molecular Weight | 562.70 g/mol |
| Exact Mass | 562.35056855 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4R,5S,6S,10S,11S,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/032e8500-87fa-11ee-9c53-614e470a8535.jpg "2D Structure of [(1R,2S,4R,5S,6S,10S,11S,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate")
| 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 | 97.58% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.83% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.76% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.40% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.39% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.99% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.75% | 85.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.41% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.38% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.79% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.75% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.14% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.41% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.20% | 96.61% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.18% | 92.32% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.95% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.48% | 99.23% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.92% | 95.27% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.34% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.08% | 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.
To see more specific details click the taxa you are interested in.
| Neoboutonia mannii |
| PubChem | 162973123 |
| LOTUS | LTS0198331 |
| wikiData | Q105127733 |