butyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1-carboxylate
| Internal ID | 5ac01a4b-95c8-48b1-ba2c-59eee3eea008 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives |
| IUPAC Name | butyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O8/c1-3-4-9-29-20(26)21(27)11-14(19(25)17(24)12-21)15(22)7-5-13-6-8-16(23)18(10-13)28-2/h5-8,10,14,17,19,23-25,27H,3-4,9,11-12H2,1-2H3/b7-5+/t14-,17+,19-,21+/m0/s1 |
| InChI Key | XNOOTNIUGJXYKK-RSCBJFFSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of butyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7811ab10-857d-11ee-9dae-e59cb95342a9.jpg "2D Structure of butyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1-carboxylate")
| 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 | 99.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.59% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.68% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.97% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.11% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.30% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.24% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.60% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.36% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.83% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.77% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 86.96% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.47% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.86% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.72% | 91.49% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.14% | 85.31% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.41% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.09% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.93% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.11% | 90.71% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.01% | 100.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.81% | 80.78% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.53% | 91.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.14% | 95.50% |
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.
| Hydrastis canadensis |
| PubChem | 100916732 |
| LOTUS | LTS0095562 |
| wikiData | Q105241954 |