[(1S,2S,4R,8S,9R,11S,12S)-12-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (Z)-2-methylbut-2-enoate
Internal ID | cd5c3c26-5145-4ebb-96d7-8d0f8bf82efd |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
IUPAC Name | [(1S,2S,4R,8S,9R,11S,12S)-12-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (Z)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1CC2(C(CC(O2)(C(CC3C1C(=C)C(=O)O3)COC(=O)C)O)OC(=O)C)C |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1C[C@]2([C@H](C[C@](O2)([C@@H](C[C@@H]3[C@@H]1C(=C)C(=O)O3)COC(=O)C)O)OC(=O)C)C |
InChI | InChI=1S/C24H32O10/c1-7-12(2)21(27)33-18-9-23(6)19(31-15(5)26)10-24(29,34-23)16(11-30-14(4)25)8-17-20(18)13(3)22(28)32-17/h7,16-20,29H,3,8-11H2,1-2,4-6H3/b12-7-/t16-,17+,18+,19-,20-,23-,24-/m0/s1 |
InChI Key | ULLAZSWNBBTNGX-PJGVFOTBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C24H32O10 |
Molecular Weight | 480.50 g/mol |
Exact Mass | 480.19954721 g/mol |
Topological Polar Surface Area (TPSA) | 135.00 Ų |
XlogP | 1.90 |
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 | 98.27% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.12% | 97.25% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.73% | 90.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.63% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.90% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.90% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.21% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.57% | 89.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.99% | 99.23% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.49% | 91.07% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.77% | 95.56% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.54% | 95.50% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.12% | 93.00% |
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.
Helianthus annuus |
PubChem | 162987920 |
LOTUS | LTS0176820 |
wikiData | Q105275190 |