1-[3-[(E)-3-methoxy-3-methylbut-1-enyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
| Internal ID | 4957b67e-1b72-4879-84ba-620c1a009c0d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 1-[3-[(E)-3-methoxy-3-methylbut-1-enyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| SMILES (Canonical) | CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)C=CC(C)(C)OC |
| SMILES (Isomeric) | CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C=C/C(C)(C)OC |
| InChI | InChI=1S/C20H28O8/c1-11(22)12-5-6-14(13(9-12)7-8-20(2,3)26-4)27-19-18(25)17(24)16(23)15(10-21)28-19/h5-9,15-19,21,23-25H,10H2,1-4H3/b8-7+/t15-,16-,17+,18-,19-/m1/s1 |
| InChI Key | VVFUESRNOVONAM-KOGRRYKMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O8 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of 1-[3-[(E)-3-methoxy-3-methylbut-1-enyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/8ef664d0-8240-11ee-b901-33de20d5d276.jpg "2D Structure of 1-[3-[(E)-3-methoxy-3-methylbut-1-enyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.91% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.87% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.19% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.12% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.10% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.09% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.45% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.00% | 89.34% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.73% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.23% | 91.19% |
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.
| Helianthella quinquenervis |
| PubChem | 21607143 |
| LOTUS | LTS0262865 |
| wikiData | Q105297645 |