2-Butenoic acid, 2-methyl-, (1aR,5R,6R,6aS,9aS,10R,10aR)-dodecahydro-6-hydroxy-1a,5-dimethyl-9-methylene-8-oxooxireno[4,5]cyclodeca[1,2-b]furan-10-yl ester, (2Z)-
Internal ID | 578392c3-a9c6-4b19-812e-525c1983122b |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
IUPAC Name | (10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) 2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1C2C(C(C(CCCC3(C1O3)C)C)O)OC(=O)C2=C |
SMILES (Isomeric) | CC=C(C)C(=O)OC1C2C(C(C(CCCC3(C1O3)C)C)O)OC(=O)C2=C |
InChI | InChI=1S/C20H28O6/c1-6-10(2)18(22)25-16-13-12(4)19(23)24-15(13)14(21)11(3)8-7-9-20(5)17(16)26-20/h6,11,13-17,21H,4,7-9H2,1-3,5H3 |
InChI Key | ZMXFZZOCUKHAFO-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H28O6 |
Molecular Weight | 364.40 g/mol |
Exact Mass | 364.18858861 g/mol |
Topological Polar Surface Area (TPSA) | 85.40 Ų |
XlogP | 2.70 |
111545-46-1 |
2-Butenoic acid, 2-methyl-, (1aR,5R,6R,6aS,9aS,10R,10aR)-dodecahydro-6-hydroxy-1a,5-dimethyl-9-methylene-8-oxooxireno[4,5]cyclodeca[1,2-b]furan-10-yl ester, (2Z)- |
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 | 98.02% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.52% | 90.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.63% | 94.45% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.55% | 99.23% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.30% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.93% | 89.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.50% | 96.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.89% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 86.76% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.58% | 86.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.41% | 92.94% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.55% | 97.14% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.99% | 97.05% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.51% | 97.09% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.63% | 91.07% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.92% | 92.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.88% | 100.00% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.67% | 93.03% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.04% | 91.19% |
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.
Blumea balsamifera |
PubChem | 162897651 |
LOTUS | LTS0204693 |
wikiData | Q105379786 |