(E)-N-[2-[4-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide
| Internal ID | c53c8c4e-7cc5-4865-a4c1-62c4e50f1740 |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | (E)-N-[2-[4-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide |
| SMILES (Canonical) | CC(=CCOC1=CC=C(C=C1)CCNC(=O)C=CS(=O)(=O)C)CCC(C(C)(C)O)O |
| SMILES (Isomeric) | C/C(=C\COC1=CC=C(C=C1)CCNC(=O)/C=C/S(=O)(=O)C)/CC[C@@H](C(C)(C)O)O |
| InChI | InChI=1S/C22H33NO6S/c1-17(5-10-20(24)22(2,3)26)12-15-29-19-8-6-18(7-9-19)11-14-23-21(25)13-16-30(4,27)28/h6-9,12-13,16,20,24,26H,5,10-11,14-15H2,1-4H3,(H,23,25)/b16-13+,17-12+/t20-/m0/s1 |
| InChI Key | WRXFITZUJCADEK-AYEQULFCSA-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 | 2.00 |
| There are no found synonyms. |
![2D Structure of (E)-N-[2-[4-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/c91f7350-8788-11ee-bac8-03f30a7044a8.jpg "2D Structure of (E)-N-[2-[4-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 99.88% | 92.51% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.78% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.08% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.22% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 93.86% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.01% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.55% | 97.29% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.73% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.23% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.20% | 91.11% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.94% | 89.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.90% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.39% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.73% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.89% | 92.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.78% | 86.33% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.62% | 93.81% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.62% | 95.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.01% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.97% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.65% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.87% | 96.90% |
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 angustifolia |
| PubChem | 163042126 |
| LOTUS | LTS0141460 |
| wikiData | Q105311618 |