(1R)-5,5,8abeta-Trimethyl-8beta-(4-hydroxycinnamoyloxy)-1,4,4aalpha,5,6,7,8,8a-octahydronaphthalene-1beta,2-dicarbaldehyde
Internal ID | dfdfb81a-e198-4a12-8b1e-acab839bdd50 |
Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
IUPAC Name | [(1R,4aS,8R,8aS)-7,8-diformyl-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | CC1(CCC(C2(C1CC=C(C2C=O)C=O)C)OC(=O)C=CC3=CC=C(C=C3)O)C |
SMILES (Isomeric) | C[C@]12[C@@H](CCC([C@@H]1CC=C([C@@H]2C=O)C=O)(C)C)OC(=O)/C=C/C3=CC=C(C=C3)O |
InChI | InChI=1S/C24H28O5/c1-23(2)13-12-21(24(3)19(15-26)17(14-25)7-10-20(23)24)29-22(28)11-6-16-4-8-18(27)9-5-16/h4-9,11,14-15,19-21,27H,10,12-13H2,1-3H3/b11-6+/t19-,20-,21+,24+/m0/s1 |
InChI Key | OOBNDBQPMFZTTD-TWEQYNAUSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C24H28O5 |
Molecular Weight | 396.50 g/mol |
Exact Mass | 396.19367399 g/mol |
Topological Polar Surface Area (TPSA) | 80.70 Ų |
XlogP | 4.00 |
(1R)-5,5,8abeta-Trimethyl-8beta-(4-hydroxycinnamoyloxy)-1,4,4aalpha,5,6,7,8,8a-octahydronaphthalene-1beta,2-dicarbaldehyde |
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 | 96.64% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.83% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.64% | 86.33% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.78% | 83.82% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.58% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.41% | 89.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.77% | 96.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.40% | 92.94% |
CHEMBL2581 | P07339 | Cathepsin D | 81.41% | 98.95% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.15% | 100.00% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.00% | 94.97% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.86% | 91.19% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.73% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.72% | 100.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.27% | 95.50% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.13% | 94.75% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.03% | 89.67% |
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.
Drimys brasiliensis |
Helenium arizonicum |
Triticum aestivum |
PubChem | 14241022 |
NPASS | NPC194970 |
ChEMBL | CHEMBL2333577 |
LOTUS | LTS0158522 |
wikiData | Q105195287 |