(2R,3R,4S,5S,6R)-2-[[(1S,3S,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 86a03fc2-886a-4494-9414-23ba83599d99 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1S,3S,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C=CC12C(CC(CC1(O2)C)OC3C(C(C(C(O3)CO)O)O)O)(C)C)O |
| SMILES (Isomeric) | C[C@H](/C=C/[C@@]12[C@@](O1)(C[C@H](CC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O |
| InChI | InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1 |
| InChI Key | SMBCGBWABYMHIN-IQUVFKTMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H32O8 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,3S,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/fec4e1e0-86bc-11ee-b856-9b0e7d061952.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,3S,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 98.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.41% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.21% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.80% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.51% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.88% | 98.95% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 87.35% | 92.32% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.38% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.09% | 96.47% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.14% | 96.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.47% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.31% | 99.17% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.25% | 83.57% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.13% | 93.56% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.88% | 97.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.24% | 100.00% |
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.
| Chimonanthus praecox |
| PubChem | 163194579 |
| LOTUS | LTS0140076 |
| wikiData | Q105255809 |