2-[4-[4-Hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
| Internal ID | daba69de-84fe-4002-98c6-411321903905 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans |
| IUPAC Name | 2-[4-[4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)O)O |
| InChI | InChI=1S/C30H36O11/c1-37-24-10-17(4-7-21(24)33)13-30(36)16-40-29(20(30)14-31)19-6-9-23(26(12-19)39-3)41-27(15-32)28(35)18-5-8-22(34)25(11-18)38-2/h4-12,20,27-29,31-36H,13-16H2,1-3H3 |
| InChI Key | DWQKFMPWFHYNMG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36O11 |
| Molecular Weight | 572.60 g/mol |
| Exact Mass | 572.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 2-[4-[4-Hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/e9f17880-8706-11ee-be8c-799a00e03058.jpg "2D Structure of 2-[4-[4-Hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.83% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.95% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.50% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.92% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.75% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.26% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.47% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.83% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.00% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.84% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.40% | 92.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.02% | 99.15% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 86.68% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.97% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.41% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.64% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.13% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.33% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.11% | 94.00% |
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.
| Cerbera manghas |
| PubChem | 14539962 |
| LOTUS | LTS0134155 |
| wikiData | Q104990699 |