(2S,3S,4aS,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
| Internal ID | 5312195f-4a09-42ad-aa8c-bb56c1e71206 |
| Taxonomy | Organoheterocyclic compounds > Pyranodioxins |
| IUPAC Name | (2S,3S,4aS,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2C(OC3C(O2)C(C(C(O3)CO)O)O)CO)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)[C@H]2[C@@H](O[C@H]3[C@H](O2)[C@H]([C@@H]([C@H](O3)CO)O)O)CO)O |
| InChI | InChI=1S/C16H22O9/c1-22-9-4-7(2-3-8(9)19)14-11(6-18)24-16-15(25-14)13(21)12(20)10(5-17)23-16/h2-4,10-21H,5-6H2,1H3/t10-,11+,12-,13+,14+,15-,16+/m1/s1 |
| InChI Key | SCOGTMHNCINCBN-SBXGDREPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O9 |
| Molecular Weight | 358.34 g/mol |
| Exact Mass | 358.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4aS,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol](https://plantaedb.com/storage/docs/compounds/2023/11/fdd9aa80-862b-11ee-a78c-d941706ff789.jpg "2D Structure of (2S,3S,4aS,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-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 | 98.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.47% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.20% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.54% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.86% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.77% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.74% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.13% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.98% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.40% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.39% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.76% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.76% | 99.15% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.27% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.00% | 89.00% |
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 phoenicea |
| PubChem | 101730738 |
| LOTUS | LTS0149809 |
| wikiData | Q105250307 |