(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
| Internal ID | e660557b-2f4c-4d99-b16b-c8136d34e509 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Flavaglines |
| IUPAC Name | (1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide |
| SMILES (Canonical) | CNC(=O)C1C(C2(C(C1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)O)C5=CC=CC=C5 |
| SMILES (Isomeric) | CNC(=O)[C@H]1[C@H]([C@]2([C@@]([C@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)O)C5=CC=CC=C5 |
| InChI | InChI=1S/C28H29NO8/c1-29-26(32)22-23(15-8-6-5-7-9-15)28(16-10-11-19(35-3)18(30)12-16)27(33,25(22)31)24-20(36-4)13-17(34-2)14-21(24)37-28/h5-14,22-23,25,30-31,33H,1-4H3,(H,29,32)/t22-,23+,25-,27-,28-/m0/s1 |
| InChI Key | DAJQAGPFCQEWFJ-CGACGQNGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H29NO8 |
| Molecular Weight | 507.50 g/mol |
| Exact Mass | 507.18931688 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/086febd0-8584-11ee-95cb-e3fd1c0e1ebe.jpg "2D Structure of (1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N-methyl-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 | 98.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.10% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.60% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.73% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.61% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.08% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.02% | 99.15% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.08% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.69% | 86.33% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.32% | 89.44% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.25% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.20% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.72% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.97% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.34% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.94% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.82% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.55% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.38% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.19% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.89% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.45% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.44% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
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 | 163188932 |
| LOTUS | LTS0033852 |
| wikiData | Q104973642 |