[(E)-2-[[(3aR,4R,6E,9S,10Z,11aS)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]oxycarbonyl]but-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate
Internal ID | bbf9a6f4-340b-492a-8ce6-53af5f9baf70 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
IUPAC Name | [(E)-2-[[(3aR,4R,6E,9S,10Z,11aS)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]oxycarbonyl]but-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate |
SMILES (Canonical) | CC=C(CO)C(=O)OCC(=CC)C(=O)OC1CC(=CCC(C(=CC2C1C(=C)C(=O)O2)C)O)C |
SMILES (Isomeric) | C/C=C(\CO)/C(=O)OC/C(=C\C)/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C\[C@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C |
InChI | InChI=1S/C25H32O8/c1-6-17(12-26)24(29)31-13-18(7-2)25(30)33-20-10-14(3)8-9-19(27)15(4)11-21-22(20)16(5)23(28)32-21/h6-8,11,19-22,26-27H,5,9-10,12-13H2,1-4H3/b14-8+,15-11-,17-6+,18-7+/t19-,20+,21-,22+/m0/s1 |
InChI Key | VZIHXHDXSDCOCX-HIYXSJGXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H32O8 |
Molecular Weight | 460.50 g/mol |
Exact Mass | 460.20971797 g/mol |
Topological Polar Surface Area (TPSA) | 119.00 Ų |
XlogP | 1.80 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.89% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.42% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.15% | 95.56% |
CHEMBL3401 | O75469 | Pregnane X receptor | 90.41% | 94.73% |
CHEMBL2581 | P07339 | Cathepsin D | 85.07% | 98.95% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.70% | 97.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.17% | 97.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.05% | 99.23% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.89% | 89.00% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 82.45% | 97.79% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.36% | 96.09% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.90% | 93.03% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
CHEMBL5028 | O14672 | ADAM10 | 80.85% | 97.50% |
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.
Ageratina saltillensis |
Liatris cylindracea |
PubChem | 162908342 |
LOTUS | LTS0185450 |
wikiData | Q105299779 |