[(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
Internal ID | da025351-1266-4cb3-abde-1342045e9b4f |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
IUPAC Name | [(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1CC2(C(CCC(=C2C3C1C(=C)C(=O)O3)C)O)C |
SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@@H]1C[C@]2([C@@H](CCC(=C2[C@@H]3[C@@H]1C(=C)C(=O)O3)C)O)C |
InChI | InChI=1S/C20H26O5/c1-6-10(2)18(22)24-13-9-20(5)14(21)8-7-11(3)16(20)17-15(13)12(4)19(23)25-17/h6,13-15,17,21H,4,7-9H2,1-3,5H3/b10-6+/t13-,14-,15-,17+,20+/m1/s1 |
InChI Key | SRQJXNBJLQESHR-PTQIZQPSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H26O5 |
Molecular Weight | 346.40 g/mol |
Exact Mass | 346.17802393 g/mol |
Topological Polar Surface Area (TPSA) | 72.80 Ų |
XlogP | 2.40 |
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 | 96.65% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.48% | 95.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.39% | 99.23% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.11% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.39% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.86% | 100.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.28% | 90.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.06% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.33% | 92.94% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.35% | 86.33% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.22% | 95.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.93% | 94.33% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.90% | 91.19% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.44% | 93.03% |
CHEMBL1871 | P10275 | Androgen Receptor | 80.33% | 96.43% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.08% | 96.09% |
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.
Calea rotundifolia |
Liatris laevigata |
PubChem | 162915264 |
LOTUS | LTS0077240 |
wikiData | Q105259361 |