Sassafrin B
| Internal ID | 877f45a4-da55-46af-b234-f5f9119ad763 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6aR,9S,9aR)-9-[(2Z,4E,6E)-3-hydroxy-8-methyldeca-2,4,6-trienoyl]-3-(2-hydroxypropyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H30O7/c1-5-15(2)8-6-7-9-18(28)13-21(29)23-24-20-14-32-19(10-16(3)27)11-17(20)12-22(30)26(24,4)33-25(23)31/h6-9,11-16,23-24,27-28H,5,10H2,1-4H3/b8-6+,9-7+,18-13-/t15?,16?,23-,24+,26+/m1/s1 |
| InChI Key | OISNJDUSFHGVBH-PTBXKFMTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H30O7 |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.30 |
| (6aR,9S,9aR)-9-((2Z,4E,6E)-3-hydroxy-8-methyldeca-2,4,6-trienoyl)-3-(2-hydroxypropyl)-6a-methyl-9,9a-dihydrofuro(2,3-h)isochromene-6,8-dione |
| (6aR,9S,9aR)-9-[(2Z,4E,6E)-3-hydroxy-8-methyldeca-2,4,6-trienoyl]-3-(2-hydroxypropyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| RefChem:181486 |
| 848948-39-0 |
| Sabetaafrin B |
| CHEBI:217982 |
| (6aR,9S,9aR)-9-[(2Z,4E,6E)-3-hydroxy-8-methyldeca-2,4,6-trienoyl]-3-(2-hydroxypropyl)-6a-methyl-9,9a-dihydrouro[2,3-h]isochromene-6,8-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.76% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.08% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.00% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.52% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.71% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.42% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.49% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.59% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.72% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.36% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.67% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.40% | 100.00% |
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.
| There are no matching plants. |
| PubChem | 11166938 |
| LOTUS | LTS0016653 |
| wikiData | Q77501244 |