(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R,4S,5R)-1,4,5-trihydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5-dimethylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
| Internal ID | 124b7e39-f818-4fa8-b909-4663a3189c7b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R,4S,5R)-1,4,5-trihydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5-dimethylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC1=CC(CC(C1(C=CC(C)O)O)(C)O)(O)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | CC1=C[C@](C[C@@]([C@@]1(/C=C/[C@H](C)O)O)(C)O)(O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| InChI | InChI=1S/C18H30O10/c1-9-6-17(25,8-16(3,24)18(9,26)5-4-10(2)20)28-15-14(23)13(22)12(21)11(7-19)27-15/h4-6,10-15,19-26H,7-8H2,1-3H3/b5-4+/t10-,11+,12+,13-,14+,15-,16+,17-,18-/m0/s1 |
| InChI Key | QHHLSVRCVLRKCJ-NRAGPIQVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H30O10 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | -3.30 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R,4S,5R)-1,4,5-trihydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5-dimethylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9ea6ea70-852a-11ee-b924-ff4cca7b1dee.jpg "2D Structure of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R,4S,5R)-1,4,5-trihydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5-dimethylcyclohex-2-en-1-yl]oxyoxane-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.50% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.50% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.91% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.91% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.52% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.14% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.88% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.59% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.12% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.21% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.45% | 91.49% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.76% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.35% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.48% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.20% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.14% | 89.00% |
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.
| Mentha canadensis |
| PubChem | 163034511 |
| LOTUS | LTS0125681 |
| wikiData | Q105220923 |