(5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione
| Internal ID | 3a8e5c70-e3f4-400f-a1b4-d2594076e238 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan lactones |
| IUPAC Name | (5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(=O)C4=CC5=C(C=C24)OCO5 |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5 |
| InChI | InChI=1S/C21H18O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-18,23H,7-8H2,1-2H3/t12-,17-,18+/m1/s1 |
| InChI Key | OJDRVIHXHQXFSH-PJSAGSTRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H18O8 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7e103020-854f-11ee-80bf-59ccdb63694f.jpg "2D Structure of (5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione")
| 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 | 99.12% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.85% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.29% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.68% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.23% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.99% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.57% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.85% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.34% | 89.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.82% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.86% | 86.33% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 86.64% | 96.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.82% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.17% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.03% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.96% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.78% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.23% | 100.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.30% | 82.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.15% | 99.23% |
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.
| Podophyllum peltatum |
| PubChem | 13473531 |
| LOTUS | LTS0159193 |
| wikiData | Q105193018 |