[3-(Acetyloxymethyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(3,4,5-trimethoxyphenyl)butyl] acetate
| Internal ID | f9448af2-54ba-4634-ad1f-28389ebcc3b9 |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | [3-(acetyloxymethyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(3,4,5-trimethoxyphenyl)butyl] acetate |
| SMILES (Canonical) | CC(=O)OCC(CC1=CC2=C(C(=C1)OC)OCO2)C(CC3=CC(=C(C(=C3)OC)OC)OC)COC(=O)C |
| SMILES (Isomeric) | CC(=O)OCC(CC1=CC2=C(C(=C1)OC)OCO2)C(CC3=CC(=C(C(=C3)OC)OC)OC)COC(=O)C |
| InChI | InChI=1S/C27H34O10/c1-16(28)34-13-20(7-18-9-22(30-3)26(33-6)23(10-18)31-4)21(14-35-17(2)29)8-19-11-24(32-5)27-25(12-19)36-15-37-27/h9-12,20-21H,7-8,13-15H2,1-6H3 |
| InChI Key | GDCMUMBNRKFFLI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O10 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of [3-(Acetyloxymethyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(3,4,5-trimethoxyphenyl)butyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/46293770-8662-11ee-a632-3b8fc4b9cfe4.jpg "2D Structure of [3-(Acetyloxymethyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)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 | 98.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.38% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.16% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.28% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.63% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.89% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.72% | 91.11% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.00% | 89.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.92% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.50% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.34% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.26% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.76% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.74% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.51% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.19% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.09% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.48% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.33% | 94.00% |
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.
| Peperomia heyneana |
| PubChem | 72826962 |
| LOTUS | LTS0212568 |
| wikiData | Q105006658 |