(2R,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-3-ol
| Internal ID | 2965edd2-3db5-46b7-ad47-1eb35f84b8e1 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans |
| IUPAC Name | (2R,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O8/c1-26-16-7-12(4-5-15(16)23)6-14-10-29-20(21(14,25)11-22)13-8-17(27-2)19(24)18(9-13)28-3/h4-5,7-9,14,20,22-25H,6,10-11H2,1-3H3/t14-,20+,21+/m0/s1 |
| InChI Key | LCMWHJBXHUPSSX-LVXYXVKQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H26O8 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/0e40df20-87c9-11ee-9e7b-6db7df8d450a.jpg "2D Structure of (2R,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-3-ol")
| 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 | 99.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.67% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.58% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.21% | 92.62% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.40% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.86% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.97% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.25% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.14% | 95.89% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 88.56% | 85.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.10% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.75% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.57% | 92.88% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.58% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.58% | 97.25% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.56% | 99.15% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.09% | 89.44% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.07% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.68% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.96% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.63% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.50% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.28% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.18% | 89.67% |
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.
| Gentiana lutea |
| PubChem | 102320022 |
| LOTUS | LTS0130168 |
| wikiData | Q105149908 |