(2R,3S,3aR,5R)-2-[(3,4-dimethoxyphenyl)methoxy]-5-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
| Internal ID | 610cc22c-b69a-48f9-ac65-5c45f451090f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | (2R,3S,3aR,5R)-2-[(3,4-dimethoxyphenyl)methoxy]-5-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one |
| SMILES (Canonical) | CC1C(OC2=CC(=O)C(CC12CC=C)OC)OCC3=CC(=C(C=C3)OC)OC |
| SMILES (Isomeric) | C[C@@H]1[C@@H](OC2=CC(=O)[C@@H](C[C@]12CC=C)OC)OCC3=CC(=C(C=C3)OC)OC |
| InChI | InChI=1S/C22H28O6/c1-6-9-22-12-19(26-5)16(23)11-20(22)28-21(14(22)2)27-13-15-7-8-17(24-3)18(10-15)25-4/h6-8,10-11,14,19,21H,1,9,12-13H2,2-5H3/t14-,19-,21-,22-/m1/s1 |
| InChI Key | YXAXBJYOFVRKCU-YQAIQQFXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (2R,3S,3aR,5R)-2-[(3,4-dimethoxyphenyl)methoxy]-5-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/45d740c0-864a-11ee-b1db-3ba906d892ca.jpg "2D Structure of (2R,3S,3aR,5R)-2-[(3,4-dimethoxyphenyl)methoxy]-5-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 97.54% | 89.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.78% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.96% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.08% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.62% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.44% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.26% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.68% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.29% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.10% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.02% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.06% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.98% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.09% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.83% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.86% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.68% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.57% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.56% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.23% | 89.50% |
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.
| Urbanodendron verrucosum |
| PubChem | 162843162 |
| LOTUS | LTS0086190 |
| wikiData | Q105367487 |