5-[[(3S,4S,5R)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2,3-dimethoxyphenol
| Internal ID | 99a3780b-af18-4aa4-8eee-990dd72cf1ec |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans |
| IUPAC Name | 5-[[(3S,4S,5R)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2,3-dimethoxyphenol |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC)O)CC2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC)O)C[C@@H]2CO[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)OC)OC |
| InChI | InChI=1S/C23H30O8/c1-26-18-8-13(7-17(25)22(18)29-4)6-15-12-31-21(16(15)11-24)14-9-19(27-2)23(30-5)20(10-14)28-3/h7-10,15-16,21,24-25H,6,11-12H2,1-5H3/t15-,16-,21+/m1/s1 |
| InChI Key | XYZHIKQPDFXBSJ-ZOCZFRKYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O8 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 95.80 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of 5-[[(3S,4S,5R)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2,3-dimethoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/11/5-3s4s5r-4-hydroxymethyl-5-345-trimethoxyphenyloxolan-3-ylmethyl-23-dimethoxyphenol.jpg "2D Structure of 5-[[(3S,4S,5R)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2,3-dimethoxyphenol")
| 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 | 99.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.27% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.02% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.64% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.72% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.17% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.74% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.96% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.74% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.51% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.64% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.06% | 86.92% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.87% | 93.99% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.11% | 85.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.73% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.68% | 92.98% |
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.
| Alstonia angustifolia |
| Virola elongata |
| PubChem | 162858780 |
| LOTUS | LTS0083229 |
| wikiData | Q105347694 |