methyl (E)-3-(1,3-benzodioxol-5-yl)-2-propenoate
| Internal ID | 08fbe261-bb55-4738-ab13-9713c62f5716 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate |
| SMILES (Canonical) | COC(=O)C=CC1=CC2=C(C=C1)OCO2 |
| SMILES (Isomeric) | COC(=O)/C=C/C1=CC2=C(C=C1)OCO2 |
| InChI | InChI=1S/C11H10O4/c1-13-11(12)5-3-8-2-4-9-10(6-8)15-7-14-9/h2-6H,7H2,1H3/b5-3+ |
| InChI Key | WPNYKVVEDMUXTO-HWKANZROSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C11H10O4 |
| Molecular Weight | 206.19 g/mol |
| Exact Mass | 206.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 2.40 |
| methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoate |
| methyl (E)-3-(1,3-benzodioxol-5-yl)-2-propenoate |
| Methyl 3-(benzo[d][1,3]dioxol-5-yl)acrylate |
| 16386-34-8 |
| methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate |
| Methyl (E)-3-(benzo[d][1,3]dioxol-5-yl)acrylate |
| MLS000720471 |
| CHEMBL17322 |
| (E)-methyl 3-(benzo[d][1,3]dioxol-5-yl)acrylate |
| SCHEMBL2486592 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3577 | P00352 | Aldehyde dehydrogenase 1A1 |
35481.3 nM |
Potency |
via CMAUP
|
| CHEMBL1293226 | B2RXH2 | Lysine-specific demethylase 4D-like |
28183.8 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.28% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.19% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.55% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.52% | 96.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.17% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.95% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.74% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.94% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.37% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.33% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.57% | 94.73% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.84% | 92.51% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.72% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.66% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.29% | 92.62% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.80% | 85.30% |
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.
| Asplenium adiantum-nigrum |
| Distemonanthus benthamianus |
| Piper kwashoense |
| PubChem | 736823 |
| NPASS | NPC212643 |
| ChEMBL | CHEMBL17322 |
| LOTUS | LTS0078160 |
| wikiData | Q105310085 |