(1R,2R,3S,3aR,8bS)-8b-ethoxy-1-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
| Internal ID | 1b4df21e-56a8-4802-803e-c4ea8e51ac7e |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Flavaglines |
| IUPAC Name | (1R,2R,3S,3aR,8bS)-8b-ethoxy-1-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide |
| SMILES (Canonical) | CCOC12C(C(C(C1(OC3=C2C(=CC(=C3)OC)OC)C4=CC(=C(C=C4)OC)O)C5=CC=CC=C5)C(=O)N(C)C)O |
| SMILES (Isomeric) | CCO[C@@]12[C@@H]([C@@H]([C@H]([C@@]1(OC3=C2C(=CC(=C3)OC)OC)C4=CC(=C(C=C4)OC)O)C5=CC=CC=C5)C(=O)N(C)C)O |
| InChI | InChI=1S/C31H35NO8/c1-7-39-31-27-23(38-6)16-20(36-4)17-24(27)40-30(31,19-13-14-22(37-5)21(33)15-19)26(18-11-9-8-10-12-18)25(28(31)34)29(35)32(2)3/h8-17,25-26,28,33-34H,7H2,1-6H3/t25-,26-,28-,30+,31+/m1/s1 |
| InChI Key | SEHXMLGMXDXXIJ-ZTLBFRGQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H35NO8 |
| Molecular Weight | 549.60 g/mol |
| Exact Mass | 549.23626707 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3S,3aR,8bS)-8b-ethoxy-1-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/1c95a5d0-8700-11ee-88cc-91d075cef735.jpg "2D Structure of (1R,2R,3S,3aR,8bS)-8b-ethoxy-1-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide")
| 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 | 99.34% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 97.64% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.50% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.68% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.78% | 86.33% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 90.56% | 89.44% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.42% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.19% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.01% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.64% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.07% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.99% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.99% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.91% | 90.20% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.71% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.19% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.01% | 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.
| Aglaia odorata |
| PubChem | 10745233 |
| LOTUS | LTS0080666 |
| wikiData | Q105251194 |