(5R,5aS,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
| Internal ID | ec4ce9c5-077e-467b-9376-59b3a061f032 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan lactones |
| IUPAC Name | (5R,5aS,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC)OC)C2C3COC(=O)C3CC4=CC5=C(C=C24)OCO5 |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3COC(=O)[C@@H]3CC4=CC5=C(C=C24)OCO5 |
| InChI | InChI=1S/C22H22O7/c1-24-18-6-12(7-19(25-2)21(18)26-3)20-13-8-17-16(28-10-29-17)5-11(13)4-14-15(20)9-27-22(14)23/h5-8,14-15,20H,4,9-10H2,1-3H3/t14-,15-,20-/m1/s1 |
| InChI Key | CRUJVPABCWDZSK-STXHMFSFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H22O7 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 72.40 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (5R,5aS,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/bcd00da0-8549-11ee-a988-9797fdb9b2c2.jpg "2D Structure of (5R,5aS,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.69% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.63% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.23% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.12% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.11% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.45% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.74% | 89.00% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 88.34% | 96.86% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.31% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.10% | 95.56% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 87.45% | 82.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.60% | 86.33% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 85.50% | 96.76% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.36% | 80.96% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.05% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.80% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.19% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.99% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.88% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.55% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.31% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.09% | 99.17% |
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 brevifolia |
| Juniperus formosana |
| Pinus luchuensis |
| Pinus monticola |
| Pinus yunnanensis |
| PubChem | 134842228 |
| LOTUS | LTS0132053 |
| wikiData | Q105349966 |