[(3R,3aR,7aS)-3-hydroxy-3-methyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 1859c3f5-c8b0-4955-afa5-e5002f355f9c |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | [(3R,3aR,7aS)-3-hydroxy-3-methyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1(COC2C1CCC(=C2)COC(=O)C=CC3=CC=C(C=C3)O)O |
| SMILES (Isomeric) | C[C@@]1(CO[C@@H]2[C@H]1CCC(=C2)COC(=O)/C=C/C3=CC=C(C=C3)O)O |
| InChI | InChI=1S/C19H22O5/c1-19(22)12-24-17-10-14(4-8-16(17)19)11-23-18(21)9-5-13-2-6-15(20)7-3-13/h2-3,5-7,9-10,16-17,20,22H,4,8,11-12H2,1H3/b9-5+/t16-,17+,19+/m1/s1 |
| InChI Key | IUVKFRYCDSXZIC-WMQMGCBPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O5 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(3R,3aR,7aS)-3-hydroxy-3-methyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/8b7a58e0-85e0-11ee-b6ce-e7ef810f05ed.jpg "2D Structure of [(3R,3aR,7aS)-3-hydroxy-3-methyl-3a,4,5,7a-tetrahydro-2H-1-benzofuran-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate")
| 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 | 98.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.21% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.78% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.47% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.51% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.53% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.33% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.09% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.77% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.17% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.13% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.92% | 97.25% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.25% | 97.28% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.23% | 89.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.64% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.25% | 91.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.93% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.55% | 98.95% |
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.
| Haplopappus taeda |
| PubChem | 163186485 |
| LOTUS | LTS0053346 |
| wikiData | Q105120861 |