8-Buta-1,3-dienyl-22,27-dihydroxy-20-(hydroxymethyl)-16,24,28-trimethyl-10-nona-1,3,5-trienyl-2,14-dioxaheptacyclo[14.13.0.01,17.07,12.09,11.018,27.022,26]nonacosa-5,19,24-triene-3,13,23-trione
| Internal ID | 6fe9a319-918e-429a-97c5-a1b64596b779 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 8-buta-1,3-dienyl-22,27-dihydroxy-20-(hydroxymethyl)-16,24,28-trimethyl-10-nona-1,3,5-trienyl-2,14-dioxaheptacyclo[14.13.0.01,17.07,12.09,11.018,27.022,26]nonacosa-5,19,24-triene-3,13,23-trione |
| SMILES (Canonical) | CCCC=CC=CC=CC1C2C1C3C(C2C=CC=C)C=CCC(=O)OC45CC(C6(C(C4C5(COC3=O)C)C=C(CC7(C6C=C(C7=O)C)O)CO)O)C |
| SMILES (Isomeric) | CCCC=CC=CC=CC1C2C1C3C(C2C=CC=C)C=CCC(=O)OC45CC(C6(C(C4C5(COC3=O)C)C=C(CC7(C6C=C(C7=O)C)O)CO)O)C |
| InChI | InChI=1S/C44H54O8/c1-6-8-10-11-12-13-14-17-31-35-29(16-9-7-2)30-18-15-19-34(46)52-43-22-27(4)44(50)32(38(43)41(43,5)25-51-40(48)37(30)36(31)35)21-28(24-45)23-42(49)33(44)20-26(3)39(42)47/h7,9-18,20-21,27,29-33,35-38,45,49-50H,2,6,8,19,22-25H2,1,3-5H3 |
| InChI Key | RTRLXYBQXKHELY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H54O8 |
| Molecular Weight | 710.90 g/mol |
| Exact Mass | 710.38186868 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of 8-Buta-1,3-dienyl-22,27-dihydroxy-20-(hydroxymethyl)-16,24,28-trimethyl-10-nona-1,3,5-trienyl-2,14-dioxaheptacyclo[14.13.0.01,17.07,12.09,11.018,27.022,26]nonacosa-5,19,24-triene-3,13,23-trione](https://plantaedb.com/storage/docs/compounds/2023/11/ed282200-84f6-11ee-a282-65adbe970804.jpg "2D Structure of 8-Buta-1,3-dienyl-22,27-dihydroxy-20-(hydroxymethyl)-16,24,28-trimethyl-10-nona-1,3,5-trienyl-2,14-dioxaheptacyclo[14.13.0.01,17.07,12.09,11.018,27.022,26]nonacosa-5,19,24-triene-3,13,23-trione")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.29% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.90% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.16% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.88% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.52% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.71% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.10% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.63% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.64% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.39% | 96.43% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.21% | 96.90% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.74% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.58% | 94.73% |
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.
| Jatropha curcas |
| PubChem | 78410107 |
| LOTUS | LTS0233964 |
| wikiData | Q105245357 |