[3-(Acetyloxymethyl)-2-[(3,4-dimethoxyphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)butyl] acetate
| Internal ID | 0a36c7f0-424f-43c4-a09c-41664a5972f3 |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | [3-(acetyloxymethyl)-2-[(3,4-dimethoxyphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)butyl] acetate |
| SMILES (Canonical) | CC(=O)OCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC(=C(C(=C2)OC)OC)OC)COC(=O)C |
| SMILES (Isomeric) | CC(=O)OCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC(=C(C(=C2)OC)OC)OC)COC(=O)C |
| InChI | InChI=1S/C27H36O9/c1-17(28)35-15-21(10-19-8-9-23(30-3)24(12-19)31-4)22(16-36-18(2)29)11-20-13-25(32-5)27(34-7)26(14-20)33-6/h8-9,12-14,21-22H,10-11,15-16H2,1-7H3 |
| InChI Key | RSFSYSLFHHDDAP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O9 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 98.80 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of [3-(Acetyloxymethyl)-2-[(3,4-dimethoxyphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)butyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3-acetyloxymethyl-2-34-dimethoxyphenylmethyl-4-345-trimethoxyphenylbutyl-acetate.jpg "2D Structure of [3-(Acetyloxymethyl)-2-[(3,4-dimethoxyphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)butyl] acetate")
| 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 | 98.19% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.96% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.21% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.13% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.90% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.46% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.80% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.68% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.27% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.26% | 89.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.03% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.54% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.48% | 90.00% |
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.
To see more specific details click the taxa you are interested in.
| Justicia procumbens |
| PubChem | 85173435 |
| LOTUS | LTS0152423 |
| wikiData | Q105244619 |