5-[2-[2-[2-(Dimethylamino)ethyl]-4,5-dimethoxyphenyl]acetyl]-1,3-benzodioxole-4-carboxylic acid
| Internal ID | 560a699a-c831-4305-82a0-bd29422f61e4 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 5-[2-[2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl]acetyl]-1,3-benzodioxole-4-carboxylic acid |
| SMILES (Canonical) | CN(C)CCC1=CC(=C(C=C1CC(=O)C2=C(C3=C(C=C2)OCO3)C(=O)O)OC)OC |
| SMILES (Isomeric) | CN(C)CCC1=CC(=C(C=C1CC(=O)C2=C(C3=C(C=C2)OCO3)C(=O)O)OC)OC |
| InChI | InChI=1S/C22H25NO7/c1-23(2)8-7-13-10-18(27-3)19(28-4)11-14(13)9-16(24)15-5-6-17-21(30-12-29-17)20(15)22(25)26/h5-6,10-11H,7-9,12H2,1-4H3,(H,25,26) |
| InChI Key | UMFOKOZCSZKDLQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H25NO7 |
| Molecular Weight | 415.40 g/mol |
| Exact Mass | 415.16310214 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of 5-[2-[2-[2-(Dimethylamino)ethyl]-4,5-dimethoxyphenyl]acetyl]-1,3-benzodioxole-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5-2-2-2-dimethylaminoethyl-45-dimethoxyphenylacetyl-13-benzodioxole-4-carboxylic-acid.jpg "2D Structure of 5-[2-[2-[2-(Dimethylamino)ethyl]-4,5-dimethoxyphenyl]acetyl]-1,3-benzodioxole-4-carboxylic acid")
| 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 | 98.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.45% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.66% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.08% | 90.20% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.85% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.77% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.26% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.01% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.55% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.29% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.17% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.98% | 96.77% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.05% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.64% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.55% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.41% | 95.50% |
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.
| Capnoides sempervirens |
| Fumaria densiflora |
| Papaver rhoeas |
| PubChem | 163072869 |
| LOTUS | LTS0218426 |
| wikiData | Q104392525 |