(1S,6R,7S,8S)-2-methoxy-7-(4-methoxy-6-oxo-pyran-2-yl)-8-phenyl-6-[(E)-styryl]-5-oxabicyclo[4.2.0]oct-2-en-4-one
| Internal ID | e121eb7f-8918-4f45-96b2-2354ac74ffe3 |
| Taxonomy | Phenylpropanoids and polyketides > Kavalactones |
| IUPAC Name | (1R,6S,7S,8S)-5-methoxy-8-(4-methoxy-6-oxopyran-2-yl)-7-phenyl-1-[(E)-2-phenylethenyl]-2-oxabicyclo[4.2.0]oct-4-en-3-one |
| SMILES (Canonical) | COC1=CC(=O)OC(=C1)C2C(C3C2(OC(=O)C=C3OC)C=CC4=CC=CC=C4)C5=CC=CC=C5 |
| SMILES (Isomeric) | COC1=CC(=O)OC(=C1)[C@@H]2[C@H]([C@@H]3[C@]2(OC(=O)C=C3OC)/C=C/C4=CC=CC=C4)C5=CC=CC=C5 |
| InChI | InChI=1S/C28H24O6/c1-31-20-15-22(33-23(29)16-20)27-25(19-11-7-4-8-12-19)26-21(32-2)17-24(30)34-28(26,27)14-13-18-9-5-3-6-10-18/h3-17,25-27H,1-2H3/b14-13+/t25-,26+,27+,28+/m0/s1 |
| InChI Key | XRZOOBAREQKOOU-LDTJXHHCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H24O6 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 4.00 |
| (1S,6R,7S,8S)-2-methoxy-7-(4-methoxy-6-oxo-pyran-2-yl)-8-phenyl-6-[(E)-styryl]-5-oxabicyclo[4.2.0]oct-2-en-4-one |
![2D Structure of (1S,6R,7S,8S)-2-methoxy-7-(4-methoxy-6-oxo-pyran-2-yl)-8-phenyl-6-[(E)-styryl]-5-oxabicyclo[4.2.0]oct-2-en-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/a0b1c730-862a-11ee-82a5-afebf78bb2e5.jpg "2D Structure of (1S,6R,7S,8S)-2-methoxy-7-(4-methoxy-6-oxo-pyran-2-yl)-8-phenyl-6-[(E)-styryl]-5-oxabicyclo[4.2.0]oct-2-en-4-one")
| 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 | 99.01% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.56% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.79% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.08% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.67% | 98.95% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 88.23% | 89.44% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 86.44% | 85.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.34% | 95.50% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 85.85% | 95.72% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.35% | 91.07% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.86% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.62% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.75% | 93.99% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.49% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.33% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.71% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.38% | 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.
| Alpinia zerumbet |
| Aniba firmula |
| PubChem | 57400399 |
| LOTUS | LTS0164364 |
| wikiData | Q105340900 |