[(3aR,4S,5R,6S,7S,7aR)-6-ethenyl-4-hydroxy-6-methyl-3-methylidene-2-oxo-5-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] (Z)-2-methylbut-2-enoate
Internal ID | 88f9fcbc-70b0-4988-988e-b7354302f3e0 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
IUPAC Name | [(3aR,4S,5R,6S,7S,7aR)-6-ethenyl-4-hydroxy-6-methyl-3-methylidene-2-oxo-5-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] (Z)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1C2C(C(C(C1(C)C=C)C(=C)C=O)O)C(=C)C(=O)O2 |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1[C@H]2[C@@H]([C@H]([C@H]([C@]1(C)C=C)C(=C)C=O)O)C(=C)C(=O)O2 |
InChI | InChI=1S/C20H24O6/c1-7-10(3)18(23)26-17-16-13(12(5)19(24)25-16)15(22)14(11(4)9-21)20(17,6)8-2/h7-9,13-17,22H,2,4-5H2,1,3,6H3/b10-7-/t13-,14-,15-,16-,17-,20+/m1/s1 |
InChI Key | JVHMWZMCDGDAIW-LJTODGHOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H24O6 |
Molecular Weight | 360.40 g/mol |
Exact Mass | 360.15728848 g/mol |
Topological Polar Surface Area (TPSA) | 89.90 Ų |
XlogP | 2.50 |
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 | 97.28% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.27% | 94.45% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.96% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.52% | 99.23% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.13% | 95.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.76% | 91.07% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.66% | 89.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.61% | 91.19% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.03% | 96.09% |
CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.73% | 80.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.16% | 86.33% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.19% | 93.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.31% | 91.24% |
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.
Zinnia elegans |
PubChem | 163039913 |
LOTUS | LTS0208467 |
wikiData | Q105135723 |