5-[(3R,3aS,6R,6aS)-6-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-3-methoxybenzene-1,2-diol
| Internal ID | a345b20c-83a9-41fd-81fc-009b54fd19d2 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans |
| IUPAC Name | 5-[(3R,3aS,6R,6aS)-6-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-3-methoxybenzene-1,2-diol |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)O)C2C3COC(C3CO2)C4=CC5=C(C(=C4)OC)OCO5 |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)O)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC5=C(C(=C4)OC)OCO5 |
| InChI | InChI=1S/C21H22O8/c1-24-15-4-10(3-14(22)18(15)23)19-12-7-27-20(13(12)8-26-19)11-5-16(25-2)21-17(6-11)28-9-29-21/h3-6,12-13,19-20,22-23H,7-9H2,1-2H3/t12-,13-,19+,20+/m1/s1 |
| InChI Key | VVGTYCADBJEFMD-VLSDQLEDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H22O8 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 95.80 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 5-[(3R,3aS,6R,6aS)-6-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-3-methoxybenzene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/7e2b57a0-86bb-11ee-8345-e1a08c58035c.jpg "2D Structure of 5-[(3R,3aS,6R,6aS)-6-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-3-methoxybenzene-1,2-diol")
| 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 | 99.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.03% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.15% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.03% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.01% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.27% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.04% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.68% | 89.00% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 84.95% | 88.48% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.77% | 89.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.95% | 85.14% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.62% | 82.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.14% | 94.45% |
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.
| Peperomia heyneana |
| PubChem | 16215160 |
| LOTUS | LTS0077391 |
| wikiData | Q105297662 |