2-(1,3-Benzodioxol-5-ylmethyl)-7a-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,7-tetrahydro-1-benzofuran-7-ol
| Internal ID | b167854f-ff0c-4a01-a496-55e811026f93 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 2-(1,3-benzodioxol-5-ylmethyl)-7a-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,7-tetrahydro-1-benzofuran-7-ol |
| SMILES (Canonical) | CC1C(OC2(C1(CC=CC2O)CC=C)OC)CC3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | CC1C(OC2(C1(CC=CC2O)CC=C)OC)CC3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C21H26O5/c1-4-9-20-10-5-6-19(22)21(20,23-3)26-17(14(20)2)11-15-7-8-16-18(12-15)25-13-24-16/h4-8,12,14,17,19,22H,1,9-11,13H2,2-3H3 |
| InChI Key | QHESFLLVIBCLKF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O5 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 57.20 Ų |
| XlogP | 3.60 |
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.36% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.17% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.05% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.05% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.07% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.72% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.44% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.87% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.50% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.06% | 95.89% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.94% | 92.51% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.41% | 94.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.31% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.90% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.76% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.90% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.48% | 89.00% |
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.
| Ocotea porosa |
| PubChem | 162931136 |
| LOTUS | LTS0157018 |
| wikiData | Q105220878 |