1-O-Acetylrocaglaol
| Internal ID | c0ded3bd-8bdc-4a92-91ae-b00166b00b5a |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Flavaglines |
| IUPAC Name | [(1R,3S,3aR,8bS)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H28O7/c1-17(29)34-25-16-22(18-8-6-5-7-9-18)28(19-10-12-20(31-2)13-11-19)27(25,30)26-23(33-4)14-21(32-3)15-24(26)35-28/h5-15,22,25,30H,16H2,1-4H3/t22-,25+,27+,28-/m0/s1 |
| InChI Key | CGFKKPRGWNMNFP-CEYYOHNYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H28O7 |
| Molecular Weight | 476.50 g/mol |
| Exact Mass | 476.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 3.70 |
| ((1R,3S,3aR,8bS)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta(b)(1)benzofuran-1-yl) acetate |
| [(1R,3S,3aR,8bS)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate |
| RefChem:76675 |
| CHEMBL476922 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.40% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.70% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.51% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.56% | 94.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.20% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.14% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.00% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.68% | 91.19% |
| CHEMBL240 | Q12809 | HERG | 89.32% | 89.76% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.31% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.66% | 97.14% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.99% | 89.44% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.64% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.15% | 92.62% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.65% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.18% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.50% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.90% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.59% | 98.95% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.96% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.94% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.06% | 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.
| Aglaia rubiginosa |
| PubChem | 11363545 |
| NPASS | NPC20360 |
| ChEMBL | CHEMBL476922 |
| LOTUS | LTS0147066 |
| wikiData | Q104957601 |