(8aR)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
| Internal ID | c70aea3e-09dd-4f22-9243-c2e1ad610a2a |
| Taxonomy | Lignans, neolignans and related compounds > Lignan lactones |
| IUPAC Name | (8aR)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC)OC)C2[C@@H]3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O |
| InChI | InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11?,17?,18-/m0/s1 |
| InChI Key | HLBPOYVRLSXWJJ-WICREQFHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O8 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (8aR)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/f57c8cf0-8640-11ee-9a50-a1faec4347c0.jpg "2D Structure of (8aR)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one")
| 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 | 99.21% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.90% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.35% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.75% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.30% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.51% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.04% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.09% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.19% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.30% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.73% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.51% | 97.09% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 84.01% | 82.67% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.23% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.71% | 98.95% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 82.12% | 96.86% |
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.
| PubChem | 5320458 |
| LOTUS | LTS0111199 |
| wikiData | Q105030067 |