[3-(Acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)butyl] acetate
| Internal ID | 6a321bdc-76b5-4c85-913a-2a2f6f082a3c |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | [3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)butyl] acetate |
| SMILES (Canonical) | CC(=O)OCC(CC1=CC2=C(C=C1)OCO2)C(CC3=CC(=C(C=C3)O)OC)COC(=O)C |
| SMILES (Isomeric) | CC(=O)OCC(CC1=CC2=C(C=C1)OCO2)C(CC3=CC(=C(C=C3)O)OC)COC(=O)C |
| InChI | InChI=1S/C24H28O8/c1-15(25)29-12-19(8-17-4-6-21(27)23(10-17)28-3)20(13-30-16(2)26)9-18-5-7-22-24(11-18)32-14-31-22/h4-7,10-11,19-20,27H,8-9,12-14H2,1-3H3 |
| InChI Key | OHTVIXMKRHHBBH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O8 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [3-(Acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)butyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3-acetyloxymethyl-2-13-benzodioxol-5-ylmethyl-4-4-hydroxy-3-methoxyphenylbutyl-acetate.jpg "2D Structure of [3-(Acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.69% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.23% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.63% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.84% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.00% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.84% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.20% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.16% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.43% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.14% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.50% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.44% | 94.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.64% | 89.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.19% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.50% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.39% | 89.00% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 82.25% | 93.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.10% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.82% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.72% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.56% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.40% | 91.19% |
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 |
| Virola sebifera |
| PubChem | 10575282 |
| LOTUS | LTS0062841 |
| wikiData | Q105192263 |