[(4S,4aR,5R,6S,9aR)-6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylpropanoate
Internal ID | de1255c5-d452-457f-a255-b3cdf8d54c8f |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
IUPAC Name | [(4S,4aR,5R,6S,9aR)-6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylpropanoate |
SMILES (Canonical) | CC1C(CC=C2C1(C(C3=C(C(=O)OC3(C2)OC)C)OC(=O)C(C)C)C)O |
SMILES (Isomeric) | C[C@H]1[C@H](CC=C2[C@@]1([C@@H](C3=C(C(=O)O[C@@]3(C2)OC)C)OC(=O)C(C)C)C)O |
InChI | InChI=1S/C20H28O6/c1-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24-6)9-13-7-8-14(21)12(4)19(13,16)5/h7,10,12,14,16,21H,8-9H2,1-6H3/t12-,14-,16+,19+,20+/m0/s1 |
InChI Key | MPELOFVGISVYRW-BVJZUCDQSA-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) | 82.10 Ų |
XlogP | 2.00 |
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 | 96.25% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.46% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.18% | 95.56% |
CHEMBL3401 | O75469 | Pregnane X receptor | 90.96% | 94.73% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.30% | 91.07% |
CHEMBL2581 | P07339 | Cathepsin D | 90.23% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.50% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.28% | 89.00% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.98% | 96.47% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.19% | 94.45% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.65% | 99.23% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.38% | 97.14% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.24% | 91.19% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.24% | 92.62% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.79% | 94.00% |
CHEMBL5028 | O14672 | ADAM10 | 80.82% | 97.50% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.67% | 94.75% |
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.
Culcitium albifolium |
PubChem | 14864238 |
LOTUS | LTS0156997 |
wikiData | Q105169453 |