4-[(3S,3aR,6S,6aR)-6-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]benzene-1,2-diol
| Internal ID | f9931ca0-20d0-40f0-b5ef-d2c6e025c4e7 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans |
| IUPAC Name | 4-[(3S,3aR,6S,6aR)-6-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]benzene-1,2-diol |
| SMILES (Canonical) | C1C2C(COC2C3=CC4=C(C=C3)OC(C(O4)CO)C5=CC(=C(C=C5)O)O)C(O1)C6=CC(=C(C=C6)O)O |
| SMILES (Isomeric) | C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)O[C@@H]([C@@H](O4)CO)C5=CC(=C(C=C5)O)O)[C@H](O1)C6=CC(=C(C=C6)O)O |
| InChI | InChI=1S/C27H26O9/c28-10-24-27(14-2-5-19(30)21(32)8-14)36-22-6-3-15(9-23(22)35-24)26-17-12-33-25(16(17)11-34-26)13-1-4-18(29)20(31)7-13/h1-9,16-17,24-32H,10-12H2/t16-,17-,24-,25+,26+,27+/m0/s1 |
| InChI Key | RSGUJBLAYQHQGR-JNKILOAYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H26O9 |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of 4-[(3S,3aR,6S,6aR)-6-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]benzene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/74cde1a0-844c-11ee-8f91-271b58ef907c.jpg "2D Structure of 4-[(3S,3aR,6S,6aR)-6-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]benzene-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 | 99.49% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.79% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.30% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.61% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.10% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.62% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.38% | 99.15% |
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.
| Joannesia princeps |
| PubChem | 160714339 |
| LOTUS | LTS0229422 |
| wikiData | Q105244635 |