rel-(alphaS)-alpha-[(1R)-1-[4-[(1E)-3-Hydroxy-1-propen-1-yl]-2,6-dimethoxyphenoxy]ethyl]-3,4-dimethoxybenzenemethanol
| Internal ID | e47a70e8-7e1b-4f4b-8b9e-78620c4f4b89 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (1S,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propan-1-ol |
| SMILES (Canonical) | CC(C(C1=CC(=C(C=C1)OC)OC)O)OC2=C(C=C(C=C2OC)C=CCO)OC |
| SMILES (Isomeric) | C[C@H]([C@H](C1=CC(=C(C=C1)OC)OC)O)OC2=C(C=C(C=C2OC)/C=C/CO)OC |
| InChI | InChI=1S/C22H28O7/c1-14(21(24)16-8-9-17(25-2)18(13-16)26-3)29-22-19(27-4)11-15(7-6-10-23)12-20(22)28-5/h6-9,11-14,21,23-24H,10H2,1-5H3/b7-6+/t14-,21-/m1/s1 |
| InChI Key | JTUBQGXAXOEMNN-MWSVELABSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 2.80 |
| 114912-33-3 |
| rel-(alphaS)-alpha-[(1R)-1-[4-[(1E)-3-Hydroxy-1-propen-1-yl]-2,6-dimethoxyphenoxy]ethyl]-3,4-dimethoxybenzenemethanol |
![2D Structure of rel-(alphaS)-alpha-[(1R)-1-[4-[(1E)-3-Hydroxy-1-propen-1-yl]-2,6-dimethoxyphenoxy]ethyl]-3,4-dimethoxybenzenemethanol](https://plantaedb.com/storage/docs/compounds/2023/11/10ade550-8578-11ee-a424-a79795266ef0.jpg "2D Structure of rel-(alphaS)-alpha-[(1R)-1-[4-[(1E)-3-Hydroxy-1-propen-1-yl]-2,6-dimethoxyphenoxy]ethyl]-3,4-dimethoxybenzenemethanol")
| 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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.41% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.87% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.97% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.36% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.22% | 90.20% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.73% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.62% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.43% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.40% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.35% | 90.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.93% | 92.68% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.24% | 90.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.66% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.36% | 98.75% |
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.
| Myristica fragrans |
| PubChem | 154497064 |
| LOTUS | LTS0134062 |
| wikiData | Q105135002 |