[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(12R)-12-methyltetradecanoyl]oxybutyl] (12S)-12-methyltetradecanoate
| Internal ID | 96ec1265-1ef3-4f09-b8b4-57560eccb382 |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | [(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(12R)-12-methyltetradecanoyl]oxybutyl] (12S)-12-methyltetradecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H82O8/c1-7-39(3)25-21-17-13-9-11-15-19-23-27-49(53)57-37-43(33-41-29-31-45(51)47(35-41)55-5)44(34-42-30-32-46(52)48(36-42)56-6)38-58-50(54)28-24-20-16-12-10-14-18-22-26-40(4)8-2/h29-32,35-36,39-40,43-44,51-52H,7-28,33-34,37-38H2,1-6H3/t39-,40+,43-,44-/m0/s1 |
| InChI Key | VYMMTEHELOQCOC-DQMOOEMRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C50H82O8 |
| Molecular Weight | 811.20 g/mol |
| Exact Mass | 810.60096957 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 16.70 |
| There are no found synonyms. |
![2D Structure of [(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(12R)-12-methyltetradecanoyl]oxybutyl] (12S)-12-methyltetradecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/3150b2d0-854f-11ee-a9be-6b816047a32a.jpg "2D Structure of [(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(12R)-12-methyltetradecanoyl]oxybutyl] (12S)-12-methyltetradecanoate")
| 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 | 98.67% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.10% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.55% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.07% | 95.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.61% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.91% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.94% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.77% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.35% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.12% | 95.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.45% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.39% | 90.24% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.44% | 90.20% |
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.
| Salvia plebeia |
| PubChem | 162915370 |
| LOTUS | LTS0054085 |
| wikiData | Q105299078 |