(E)-N-[2-[3-hydroxy-4-[(3R,4R)-4-hydroxy-3,7-dimethyloct-6-enoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide
| Internal ID | 65685546-78ea-40e0-b3be-2f892b0a2eab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (E)-N-[2-[3-hydroxy-4-[(3R,4R)-4-hydroxy-3,7-dimethyloct-6-enoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide |
| SMILES (Canonical) | CC(CCOC1=C(C=C(C=C1)CCNC(=O)C=CS(=O)(=O)C)O)C(CC=C(C)C)O |
| SMILES (Isomeric) | C[C@H](CCOC1=C(C=C(C=C1)CCNC(=O)/C=C/S(=O)(=O)C)O)[C@@H](CC=C(C)C)O |
| InChI | InChI=1S/C22H33NO6S/c1-16(2)5-7-19(24)17(3)10-13-29-21-8-6-18(15-20(21)25)9-12-23-22(26)11-14-30(4,27)28/h5-6,8,11,14-15,17,19,24-25H,7,9-10,12-13H2,1-4H3,(H,23,26)/b14-11+/t17-,19-/m1/s1 |
| InChI Key | IEWVIPWDRYCORF-WBBLPQCNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H33NO6S |
| Molecular Weight | 439.60 g/mol |
| Exact Mass | 439.20285895 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of (E)-N-[2-[3-hydroxy-4-[(3R,4R)-4-hydroxy-3,7-dimethyloct-6-enoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/10f27460-877f-11ee-8735-85737cda4d95.jpg "2D Structure of (E)-N-[2-[3-hydroxy-4-[(3R,4R)-4-hydroxy-3,7-dimethyloct-6-enoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.36% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.32% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.32% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.10% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.78% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.41% | 99.17% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 91.40% | 89.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.03% | 96.90% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.95% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.56% | 91.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.39% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.34% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.60% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.87% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.68% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.00% | 89.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.84% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.43% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.43% | 94.33% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.11% | 95.34% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.44% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.40% | 95.56% |
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.
| Glycosmis puberula |
| PubChem | 163188284 |
| LOTUS | LTS0122565 |
| wikiData | Q105119602 |