[(2R,3R)-3-(benzoyloxymethyl)-4-(4-hydroxy-3-methoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]butyl] benzoate
| Internal ID | 5093c334-8e3a-441a-9123-0df634db1012 |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | [(2R,3R)-3-(benzoyloxymethyl)-4-(4-hydroxy-3-methoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]butyl] benzoate |
| SMILES (Canonical) | COC1=C(C=C(C=C1)CC(COC(=O)C2=CC=CC=C2)C(CC3=CC(=C(C=C3)O)OC)COC(=O)C4=CC=CC=C4)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C[C@@H](COC(=O)C2=CC=CC=C2)[C@@H](CC3=CC(=C(C=C3)O)OC)COC(=O)C4=CC=CC=C4)O |
| InChI | InChI=1S/C34H34O8/c1-39-31-16-14-23(19-30(31)36)17-27(21-41-33(37)25-9-5-3-6-10-25)28(18-24-13-15-29(35)32(20-24)40-2)22-42-34(38)26-11-7-4-8-12-26/h3-16,19-20,27-28,35-36H,17-18,21-22H2,1-2H3/t27-,28-/m0/s1 |
| InChI Key | XDDSQSSDBMRHJP-NSOVKSMOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H34O8 |
| Molecular Weight | 570.60 g/mol |
| Exact Mass | 570.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3R)-3-(benzoyloxymethyl)-4-(4-hydroxy-3-methoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]butyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/77030090-866d-11ee-a18a-d1225eba8528.jpg "2D Structure of [(2R,3R)-3-(benzoyloxymethyl)-4-(4-hydroxy-3-methoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]butyl] benzoate")
| 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 | 96.64% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.35% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.83% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.88% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.79% | 98.75% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.75% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.27% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.87% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.21% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.23% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.03% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.08% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.64% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.93% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.92% | 96.00% |
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.
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| There are no matching plants. |
| PubChem | 163028188 |
| LOTUS | LTS0135870 |
| wikiData | Q105325650 |