[(2S,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-(3-methylbutanoyloxy)butyl] 3-methylbutanoate
| Internal ID | 39a43544-4cf4-435d-b124-8868b325e1bb |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | [(2S,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-(3-methylbutanoyloxy)butyl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O8/c1-19(2)11-29(33)37-17-23(13-21-7-9-25(31)27(15-21)35-5)24(18-38-30(34)12-20(3)4)14-22-8-10-26(32)28(16-22)36-6/h7-10,15-16,19-20,23-24,31-32H,11-14,17-18H2,1-6H3/t23-,24+ |
| InChI Key | LCNKELFTVLGXKF-PSWAGMNNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O8 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of [(2S,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-(3-methylbutanoyloxy)butyl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2s3r-23-bis4-hydroxy-3-methoxyphenylmethyl-4-3-methylbutanoyloxybutyl-3-methylbutanoate.jpg "2D Structure of [(2S,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-(3-methylbutanoyloxy)butyl] 3-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.54% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.31% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.98% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.91% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.48% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.46% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.17% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.54% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.62% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.45% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.30% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.99% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.12% | 96.95% |
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.
| Gymnanthemum myrianthum |
| PubChem | 162848382 |
| LOTUS | LTS0147156 |
| wikiData | Q105149915 |