(2R,3S,4aR,5S,6R,7R,8aR)-3-(4-hydroxy-3-methoxyphenyl)-2,7-bis(hydroxymethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-5,6-diol
| Internal ID | b4108050-2c44-4d69-8156-5983b7ccdbd9 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | (2R,3S,4aR,5S,6R,7R,8aR)-3-(4-hydroxy-3-methoxyphenyl)-2,7-bis(hydroxymethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-5,6-diol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2C(OC3CC(C(C(C3O2)O)O)CO)CO)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)[C@H]2[C@H](O[C@@H]3C[C@@H]([C@H]([C@@H]([C@H]3O2)O)O)CO)CO)O |
| InChI | InChI=1S/C17H24O8/c1-23-11-4-8(2-3-10(11)20)16-13(7-19)24-12-5-9(6-18)14(21)15(22)17(12)25-16/h2-4,9,12-22H,5-7H2,1H3/t9-,12-,13-,14-,15+,16+,17+/m1/s1 |
| InChI Key | PYLJFGLECGNSHX-SQXRJVDKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O8 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4aR,5S,6R,7R,8aR)-3-(4-hydroxy-3-methoxyphenyl)-2,7-bis(hydroxymethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-5,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/dd12f280-8733-11ee-aaa8-cdf2f141e044.jpg "2D Structure of (2R,3S,4aR,5S,6R,7R,8aR)-3-(4-hydroxy-3-methoxyphenyl)-2,7-bis(hydroxymethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-5,6-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.77% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.23% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.20% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.34% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.78% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.14% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.94% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.20% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.86% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.55% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.14% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.75% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.83% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.34% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.16% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.69% | 89.00% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 81.62% | 88.48% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.82% | 96.00% |
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.
| Juniperus communis |
| PubChem | 162847996 |
| LOTUS | LTS0122706 |
| wikiData | Q105216639 |