4-[7-[4-[Hydroxy-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-3-(hydroxymethyl)oxolan-2-yl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxyphenol
| Internal ID | 4415ad69-477f-483d-82e5-e3a852836e5a |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans |
| IUPAC Name | 4-[7-[4-[hydroxy-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-3-(hydroxymethyl)oxolan-2-yl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxyphenol |
| SMILES (Canonical) | COC1=CC(=CC2=C1OC(C(O2)C3=CC(=C(C=C3)O)OC)CO)C4C(C(CO4)C(C5=CC6=C(C(=C5)OC)OC(C(O6)C7=CC(=C(C=C7)O)OC)CO)O)CO |
| SMILES (Isomeric) | COC1=CC(=CC2=C1OC(C(O2)C3=CC(=C(C=C3)O)OC)CO)C4C(C(CO4)C(C5=CC6=C(C(=C5)OC)OC(C(O6)C7=CC(=C(C=C7)O)OC)CO)O)CO |
| InChI | InChI=1S/C40H44O15/c1-47-27-9-19(5-7-25(27)44)37-33(16-42)54-39-29(49-3)11-21(12-31(39)52-37)35(46)24-18-51-36(23(24)15-41)22-13-30(50-4)40-32(14-22)53-38(34(17-43)55-40)20-6-8-26(45)28(10-20)48-2/h5-14,23-24,33-38,41-46H,15-18H2,1-4H3 |
| InChI Key | YLNCNNXPZVAHAL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H44O15 |
| Molecular Weight | 764.80 g/mol |
| Exact Mass | 764.26802069 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of 4-[7-[4-[Hydroxy-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-3-(hydroxymethyl)oxolan-2-yl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/11/6dc81120-8565-11ee-90e9-cb339b000319.jpg "2D Structure of 4-[7-[4-[Hydroxy-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-3-(hydroxymethyl)oxolan-2-yl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxyphenol")
| 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 | 99.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.82% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.13% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.06% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.70% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.64% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.16% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.93% | 89.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.92% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.26% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.16% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.12% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.52% | 86.92% |
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.
| Cynara cardunculus |
| PubChem | 162934672 |
| LOTUS | LTS0144698 |
| wikiData | Q105350199 |