(1S,5E,7S,8S,9S,10R,11S,12R,16S,17R,18S,22R,26S,27R,28R)-9-ethenyl-22,27-dihydroxy-20-(hydroxymethyl)-16,24,28-trimethyl-11-[(1E,3E,5E,7E)-undeca-1,3,5,7-tetraenyl]-2,14-dioxaheptacyclo[14.13.0.01,17.07,12.08,10.018,27.022,26]nonacosa-5,19,24-triene-3,13,23-trione
| Internal ID | f53239a2-2bf7-47ce-93de-41143e49445e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,5E,7S,8S,9S,10R,11S,12R,16S,17R,18S,22R,26S,27R,28R)-9-ethenyl-22,27-dihydroxy-20-(hydroxymethyl)-16,24,28-trimethyl-11-[(1E,3E,5E,7E)-undeca-1,3,5,7-tetraenyl]-2,14-dioxaheptacyclo[14.13.0.01,17.07,12.08,10.018,27.022,26]nonacosa-5,19,24-triene-3,13,23-trione |
| SMILES (Canonical) | CCCC=CC=CC=CC=CC1C2C(C2C3C1C(=O)OCC4(C5C4(CC(C6(C5C=C(CC7(C6C=C(C7=O)C)O)CO)O)C)OC(=O)CC=C3)C)C=C |
| SMILES (Isomeric) | CCC/C=C/C=C/C=C/C=C/[C@H]1[C@@H]2[C@H]([C@@H]2[C@H]\3[C@H]1C(=O)OC[C@@]4([C@@H]5[C@]4(C[C@H]([C@]6([C@H]5C=C(C[C@]7([C@H]6C=C(C7=O)C)O)CO)O)C)OC(=O)C/C=C3)C)C=C |
| InChI | InChI=1S/C44H54O8/c1-6-8-9-10-11-12-13-14-15-17-30-35-29(7-2)36(35)31-18-16-19-34(46)52-43-22-27(4)44(50)32(38(43)41(43,5)25-51-40(48)37(30)31)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/b10-9+,12-11+,14-13+,17-15+,18-16+/t27-,29-,30+,31+,32+,33-,35+,36-,37+,38-,41-,42-,43+,44-/m1/s1 |
| InChI Key | FQJKVEBCPDFYAV-VSXLWGLASA-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 (1S,5E,7S,8S,9S,10R,11S,12R,16S,17R,18S,22R,26S,27R,28R)-9-ethenyl-22,27-dihydroxy-20-(hydroxymethyl)-16,24,28-trimethyl-11-[(1E,3E,5E,7E)-undeca-1,3,5,7-tetraenyl]-2,14-dioxaheptacyclo[14.13.0.01,17.07,12.08,10.018,27.022,26]nonacosa-5,19,24-triene-3,13,23-trione](https://plantaedb.com/storage/docs/compounds/2023/11/5f3a9530-8511-11ee-978a-d9aa57a0f098.jpg "2D Structure of (1S,5E,7S,8S,9S,10R,11S,12R,16S,17R,18S,22R,26S,27R,28R)-9-ethenyl-22,27-dihydroxy-20-(hydroxymethyl)-16,24,28-trimethyl-11-[(1E,3E,5E,7E)-undeca-1,3,5,7-tetraenyl]-2,14-dioxaheptacyclo[14.13.0.01,17.07,12.08,10.018,27.022,26]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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.85% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.46% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.56% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.78% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.24% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.66% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.30% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.47% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.39% | 99.23% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 83.43% | 98.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.30% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.26% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.13% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.11% | 96.77% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.61% | 96.00% |
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 | 21591956 |
| LOTUS | LTS0205429 |
| wikiData | Q104999684 |