(1S,5E,7E,9Z,11R,13R,14S,15Z,20S,21R,22S,26R,30S,31R,32R)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1E,3E,5E)-nona-1,3,5-trienyl]-2,18-dioxahexacyclo[18.13.0.01,21.011,14.022,31.026,30]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione
| Internal ID | d74aa592-a81c-4590-adfc-119c27a7e61f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,5E,7E,9Z,11R,13R,14S,15Z,20S,21R,22S,26R,30S,31R,32R)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1E,3E,5E)-nona-1,3,5-trienyl]-2,18-dioxahexacyclo[18.13.0.01,21.011,14.022,31.026,30]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione |
| SMILES (Canonical) | CCCC=CC=CC=CC1CC2C1C=CC(=O)OCC3(C4C3(CC(C5(C4C=C(CC6(C5C=C(C6=O)C)O)CO)O)C)OC(=O)CC=CC=CC=C2)C |
| SMILES (Isomeric) | CCC/C=C/C=C/C=C/[C@H]1C[C@H]/2[C@H]1/C=C\C(=O)OC[C@@]3([C@@H]4[C@]3(C[C@H]([C@]5([C@H]4C=C(C[C@]6([C@H]5C=C(C6=O)C)O)CO)O)C)OC(=O)C/C=C/C=C/C=C2)C |
| InChI | InChI=1S/C44H54O8/c1-5-6-7-8-9-11-14-17-32-24-33-18-15-12-10-13-16-19-38(47)52-43-25-30(3)44(50)35(39(43)41(43,4)28-51-37(46)21-20-34(32)33)23-31(27-45)26-42(49)36(44)22-29(2)40(42)48/h7-18,20-23,30,32-36,39,45,49-50H,5-6,19,24-28H2,1-4H3/b8-7+,11-9+,12-10+,16-13+,17-14+,18-15-,21-20-/t30-,32+,33+,34+,35+,36-,39-,41-,42-,43+,44-/m1/s1 |
| InChI Key | XKZPTQQUFFIGKZ-YJNVZYCGSA-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 | 6.50 |
| There are no found synonyms. |
![2D Structure of (1S,5E,7E,9Z,11R,13R,14S,15Z,20S,21R,22S,26R,30S,31R,32R)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1E,3E,5E)-nona-1,3,5-trienyl]-2,18-dioxahexacyclo[18.13.0.01,21.011,14.022,31.026,30]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione](https://plantaedb.com/storage/docs/compounds/2023/11/24868b10-8579-11ee-880c-6951ab0e4ef0.jpg "2D Structure of (1S,5E,7E,9Z,11R,13R,14S,15Z,20S,21R,22S,26R,30S,31R,32R)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1E,3E,5E)-nona-1,3,5-trienyl]-2,18-dioxahexacyclo[18.13.0.01,21.011,14.022,31.026,30]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-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 | 94.87% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.05% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.81% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.40% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.78% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.41% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.68% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.09% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.08% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.05% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.88% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.47% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.15% | 99.23% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.74% | 95.92% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.58% | 98.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.55% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.51% | 96.90% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.21% | 82.69% |
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 | 162883139 |
| LOTUS | LTS0164429 |
| wikiData | Q105329796 |