methyl 1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
| Internal ID | 84159c7f-edc7-42bc-aa32-d6ae3609869d |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Flavaglines |
| IUPAC Name | methyl 1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate |
| SMILES (Canonical) | CC(=O)OC1C(C(C2(C1(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5)C(=O)OC |
| SMILES (Isomeric) | CC(=O)OC1C(C(C2(C1(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5)C(=O)OC |
| InChI | InChI=1S/C30H30O9/c1-17(31)38-27-24(28(32)37-5)25(18-9-7-6-8-10-18)30(19-11-13-20(34-2)14-12-19)29(27,33)26-22(36-4)15-21(35-3)16-23(26)39-30/h6-16,24-25,27,33H,1-5H3 |
| InChI Key | NJDCYEFLQWDCCN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H30O9 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of methyl 1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/2d5471c0-85f8-11ee-9c46-97fcc233a2e3.jpg "2D Structure of methyl 1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate")
| 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 | 98.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.83% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.99% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.39% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.13% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.61% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.59% | 97.14% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 89.40% | 89.44% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.32% | 90.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.70% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.31% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.29% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.00% | 96.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.43% | 81.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.02% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.58% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.35% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.03% | 99.23% |
| CHEMBL240 | Q12809 | HERG | 82.72% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.51% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.50% | 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.
| Aglaia odorata |
| Aglaia rubiginosa |
| PubChem | 85173830 |
| LOTUS | LTS0033547 |
| wikiData | Q105180091 |