[(3R,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-2,5-dioxo-6,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromen-8-yl] (Z)-2-methylbut-2-enoate
Internal ID | a555fad1-9ba0-4df5-a62b-711510dd7b51 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(3R,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-2,5-dioxo-6,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromen-8-yl] (Z)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(C(C1(C)C)CC(=O)C3(C2CC(=O)C(O3)(C)C=C)C)C)O |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1C[C@H]([C@]2([C@@H]3CC(=O)[C@@](O[C@]3(C(=O)C[C@@H]2C1(C)C)C)(C)C=C)C)O |
InChI | InChI=1S/C25H36O6/c1-9-14(3)21(29)30-20-13-18(27)24(7)15(22(20,4)5)11-19(28)25(8)16(24)12-17(26)23(6,10-2)31-25/h9-10,15-16,18,20,27H,2,11-13H2,1,3-8H3/b14-9-/t15-,16+,18-,20+,23-,24-,25-/m1/s1 |
InChI Key | SOAYMHVCPYFPMW-WANBZGQPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H36O6 |
Molecular Weight | 432.50 g/mol |
Exact Mass | 432.25118886 g/mol |
Topological Polar Surface Area (TPSA) | 89.90 Ų |
XlogP | 3.50 |
There are no found synonyms. |
![2D Structure of [(3R,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-2,5-dioxo-6,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromen-8-yl] (Z)-2-methylbut-2-enoate 2D Structure of [(3R,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-2,5-dioxo-6,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromen-8-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9ae09b90-83f1-11ee-aff2-e5033a26a16c.jpg)
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 | 96.06% | 91.11% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.53% | 91.19% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.85% | 99.23% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.41% | 83.82% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.37% | 89.00% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.79% | 96.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.22% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.91% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.61% | 86.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.90% | 92.94% |
CHEMBL2581 | P07339 | Cathepsin D | 82.83% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.24% | 94.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.94% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.55% | 100.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.81% | 91.24% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.49% | 91.07% |
CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 80.47% | 95.72% |
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.
Helichrysum ambiguum |
PubChem | 162953369 |
LOTUS | LTS0059459 |
wikiData | Q105256823 |