(2S)-2alpha-(1,3-Benzodioxole-5-YL)-3beta-methyl-5alpha-methoxy-5-allyl-2,3,5,6-tetrahydrobenzofuran-6-one
| Internal ID | 29845630-5160-4751-9bef-b0ecd6bbae8e |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one |
| SMILES (Canonical) | CC1C(OC2=CC(=O)C(C=C12)(CC=C)OC)C3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | CC1C(OC2=CC(=O)C(C=C12)(CC=C)OC)C3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C20H20O5/c1-4-7-20(22-3)10-14-12(2)19(25-16(14)9-18(20)21)13-5-6-15-17(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3 |
| InChI Key | HCKMSYACKQLOPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O5 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 2.90 |
| 67920-48-3 |
| (2S)-2ALPHA-(1,3-BENZODIOXOLE-5-YL)-3BETA-METHYL-5ALPHA-METHOXY-5-ALLYL-2,3,5,6-TETRAHYDROBENZOFURAN-6-ONE |
| HCKMSYACKQLOPY-UHFFFAOYSA-N |
| CID 101282026 |
| 5-Allyl-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3,5-dihydro-1-benzofuran-6(2H)-one # |
| 6(2H)-Benzofuranone, 2-(1,3-benzodioxol-5-yl)-3,5-dihydro-5-methoxy-3-methyl-5-(2-propenyl)-, [2S-(2.alpha.,3.beta.,5.alpha.)]- |
| 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 | 98.98% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 98.50% | 94.80% |
| CHEMBL240 | Q12809 | HERG | 97.25% | 89.76% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.75% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.71% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.45% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.41% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.37% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.28% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.07% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.36% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.32% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.43% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.69% | 89.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 86.56% | 80.96% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.85% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.68% | 92.62% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.83% | 85.30% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.78% | 92.51% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.29% | 96.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.86% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.10% | 94.00% |
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.
| Aniba terminalis |
| Magnolia denudata |
| Ocotea porosa |
| PubChem | 630989 |
| LOTUS | LTS0207633 |
| wikiData | Q104167700 |