(2S,3S,4S)-3-(chloromethyl)-2-(3-hydroxy-5-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-ol
| Internal ID | 8b018b37-c763-44e7-b850-643badac0507 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans |
| IUPAC Name | (2S,3S,4S)-3-(chloromethyl)-2-(3-hydroxy-5-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-ol |
| SMILES (Canonical) | COC1=CC(=CC(=C1)O)C2C(C(CO2)CC3=CC(=C(C=C3)O)OC)(CCl)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1)O)[C@H]2[C@@]([C@H](CO2)CC3=CC(=C(C=C3)O)OC)(CCl)O |
| InChI | InChI=1S/C20H23ClO6/c1-25-16-8-13(7-15(22)9-16)19-20(24,11-21)14(10-27-19)5-12-3-4-17(23)18(6-12)26-2/h3-4,6-9,14,19,22-24H,5,10-11H2,1-2H3/t14-,19-,20-/m0/s1 |
| InChI Key | RSQWBTHNAPSICH-GKCIPKSASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H23ClO6 |
| Molecular Weight | 394.80 g/mol |
| Exact Mass | 394.1183161 g/mol |
| Topological Polar Surface Area (TPSA) | 88.40 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S)-3-(chloromethyl)-2-(3-hydroxy-5-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/a8469500-85c7-11ee-a59a-7dcb500a20f4.jpg "2D Structure of (2S,3S,4S)-3-(chloromethyl)-2-(3-hydroxy-5-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]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 | 99.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.23% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.41% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.52% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.00% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.16% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.40% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.34% | 90.24% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.80% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.70% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.67% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.36% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.97% | 99.17% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 86.62% | 85.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.95% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.14% | 86.92% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.67% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.11% | 93.99% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.94% | 89.44% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.91% | 98.75% |
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.
| Viburnum foetidum |
| PubChem | 162892704 |
| LOTUS | LTS0103910 |
| wikiData | Q105244836 |