4-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol
| Internal ID | fb983a0c-078a-44fd-9f69-e057d7cf691a |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans |
| IUPAC Name | 4-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5 |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5 |
| InChI | InChI=1S/C21H22O7/c1-23-17-6-12(7-18(24-2)19(17)22)21-14-9-25-20(13(14)8-26-21)11-3-4-15-16(5-11)28-10-27-15/h3-7,13-14,20-22H,8-10H2,1-2H3/t13-,14-,20-,21+/m0/s1 |
| InChI Key | WQXZSCSXVJCPOG-MFRYECHYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H22O7 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 2.50 |
| BDBM50379792 |
![2D Structure of 4-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/07/e2a3ff70-26c6-11ee-a0f0-b7d7215a7abb.jpg "2D Structure of 4-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3979 | Q03181 | Peroxisome proliferator-activated receptor delta |
47600 nM |
EC50 |
PMID: 22381047
|
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma |
22600 nM |
EC50 |
PMID: 22381047
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.38% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.64% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.97% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.26% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.16% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.57% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.86% | 89.62% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 88.85% | 88.48% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.36% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.34% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.55% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.06% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.55% | 98.75% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.67% | 85.49% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.19% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.13% | 92.94% |
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.
| Aconitum episcopale |
| Ardisia humilis |
| Asarum sieboldii |
| Garcinia oligantha |
| Iris spuria |
| Rubus trifidus |
| PubChem | 57404419 |
| NPASS | NPC255566 |
| ChEMBL | CHEMBL2011538 |
| LOTUS | LTS0057857 |
| wikiData | Q105311061 |