[(1R,2Z,4S,8R,9R,11S)-1-ethoxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
Internal ID | a8236674-622f-449f-a199-ce174c331c9c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
IUPAC Name | [(1R,2Z,4S,8R,9R,11S)-1-ethoxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate |
SMILES (Canonical) | CCOC12CCC(O1)(CC(C3C(C=C2CO)OC(=O)C3=C)OC(=O)C(=CC)C)C |
SMILES (Isomeric) | CCO[C@]1/2CC[C@](O1)(C[C@H]([C@@H]3[C@H](/C=C2/CO)OC(=O)C3=C)OC(=O)/C(=C\C)/C)C |
InChI | InChI=1S/C22H30O7/c1-6-13(3)19(24)28-17-11-21(5)8-9-22(29-21,26-7-2)15(12-23)10-16-18(17)14(4)20(25)27-16/h6,10,16-18,23H,4,7-9,11-12H2,1-3,5H3/b13-6-,15-10-/t16-,17+,18-,21-,22+/m0/s1 |
InChI Key | RVESBZUJKVETTH-CHZUIHEISA-N |
Popularity | 0 references in papers |
Molecular Formula | C22H30O7 |
Molecular Weight | 406.50 g/mol |
Exact Mass | 406.19915329 g/mol |
Topological Polar Surface Area (TPSA) | 91.30 Ų |
XlogP | 1.70 |
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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.49% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.50% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.54% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.34% | 86.33% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.69% | 85.30% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.35% | 90.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.38% | 89.00% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 86.01% | 97.79% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.43% | 99.23% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.01% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.86% | 100.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.69% | 91.07% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.60% | 95.50% |
CHEMBL2581 | P07339 | Cathepsin D | 83.34% | 98.95% |
CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.34% | 80.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.46% | 97.09% |
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.
Helianthus annuus |
PubChem | 162983780 |
LOTUS | LTS0172490 |
wikiData | Q105245988 |