3-(1,3-Benzodioxol-5-yl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
| Internal ID | 3a437c03-ecd8-4135-b4cd-ee1462f46afb |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones |
| IUPAC Name | 3-(1,3-benzodioxol-5-yl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one |
| SMILES (Canonical) | CC(=CCOC1=CC(=C(C=C1)C(=O)C=CC2=CC3=C(C=C2)OCO3)O)C |
| SMILES (Isomeric) | CC(=CCOC1=CC(=C(C=C1)C(=O)C=CC2=CC3=C(C=C2)OCO3)O)C |
| InChI | InChI=1S/C21H20O5/c1-14(2)9-10-24-16-5-6-17(19(23)12-16)18(22)7-3-15-4-8-20-21(11-15)26-13-25-20/h3-9,11-12,23H,10,13H2,1-2H3 |
| InChI Key | VTDOBQWZVFBVGQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O5 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of 3-(1,3-Benzodioxol-5-yl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-13-benzodioxol-5-yl-1-2-hydroxy-4-3-methylbut-2-enoxyphenylprop-2-en-1-one.jpg "2D Structure of 3-(1,3-Benzodioxol-5-yl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.29% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 96.52% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.31% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.27% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.08% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.01% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.60% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.18% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.62% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.06% | 96.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 90.99% | 92.51% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.95% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.97% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.91% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.84% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.25% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.20% | 95.50% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.38% | 96.12% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.07% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.15% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.04% | 92.62% |
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.
| Millettia erythrocalyx |
| PubChem | 72741342 |
| LOTUS | LTS0172649 |
| wikiData | Q105292678 |