[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | e0001366-950c-426c-8e95-9e968e716bfb |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | [2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)CC(COC(=O)C=CC2=CC(=C(C=C2)O)OC)C(CC3=CC(=C(C=C3)O)OC)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)CC(COC(=O)C=CC2=CC(=C(C=C2)O)OC)C(CC3=CC(=C(C=C3)O)OC)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O |
| InChI | InChI=1S/C40H42O12/c1-47-35-19-25(5-11-31(35)41)9-15-39(45)51-23-29(17-27-7-13-33(43)37(21-27)49-3)30(18-28-8-14-34(44)38(22-28)50-4)24-52-40(46)16-10-26-6-12-32(42)36(20-26)48-2/h5-16,19-22,29-30,41-44H,17-18,23-24H2,1-4H3 |
| InChI Key | MOFDLYLEJWQRHD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H42O12 |
| Molecular Weight | 714.80 g/mol |
| Exact Mass | 714.26762677 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of [(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f3acfc90-861d-11ee-a99d-03cfe218dfb1.jpg "2D Structure of [(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.91% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.63% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.44% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.26% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.07% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.06% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.48% | 95.50% |
| CHEMBL3194 | P02766 | Transthyretin | 88.26% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.61% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.60% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.89% | 90.20% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.18% | 91.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.16% | 91.49% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.23% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.22% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.94% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.01% | 89.62% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.90% | 95.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.56% | 92.62% |
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.
| Alnus japonica |
| Antidesma membranaceum |
| Betula ermanii |
| Hibiscus taiwanensis |
| Hypericum monogynum |
| Machilus thunbergii |
| Microtropis japonica |
| Xanthium strumarium |
| PubChem | 74348715 |
| LOTUS | LTS0145734 |
| wikiData | Q105168855 |