2-(1,3-Benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one
| Internal ID | 4ddfcdff-fe9b-4fb5-a146-0502dadc0c85 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one |
| SMILES (Canonical) | CC1C(OC2C1(C(=CC(=O)C2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | CC1C(OC2C1(C(=CC(=O)C2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3 |
| InChI Key | COELSLLVNMRXHB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
| 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 | 99.41% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 99.27% | 89.76% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 98.19% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.25% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.05% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.90% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.13% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.12% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.05% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.96% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.37% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.71% | 89.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.11% | 85.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.80% | 92.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.22% | 93.40% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.12% | 96.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.43% | 82.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.10% | 97.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.93% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.82% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.04% | 94.75% |
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.
| Magnolia biondii |
| Magnolia denudata |
| Piper wightii |
| PubChem | 4485346 |
| LOTUS | LTS0029824 |
| wikiData | Q104966799 |