(1R,3S,4R,5S)-1,3,4-Trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-cyclohexane-1-carboxylic acid
| Internal ID | 31dcf233-11d7-4162-8d50-38e6f2dc310a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives |
| IUPAC Name | 1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid |
| SMILES (Canonical) | C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O |
| SMILES (Isomeric) | C1C(C(C(CC1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O |
| InChI | InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+ |
| InChI Key | BMRSEYFENKXDIS-ZZXKWVIFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O8 |
| Molecular Weight | 338.31 g/mol |
| Exact Mass | 338.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | -0.10 |
| (1R,3S,4R,5S)-1,3,4-TRIHYDROXY-5-[(E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]OXY-CYCLOHEXANE-1-CARBOXYLIC ACID |
| 5alpha-[3-(4-Hydroxyphenyl)acryloyloxy]-1,3beta,4alpha-trihydroxycyclohexane-1beta-carboxylic acid |
| 32451-86-8 |
| 5746-55-4 |
| SCHEMBL12998460 |
![2D Structure of (1R,3S,4R,5S)-1,3,4-Trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-cyclohexane-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/12a684d0-865a-11ee-857d-2108df1b3ad0.jpg "2D Structure of (1R,3S,4R,5S)-1,3,4-Trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-cyclohexane-1-carboxylic acid")
| 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 | 98.02% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.55% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.53% | 96.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 92.43% | 94.23% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 92.09% | 94.97% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.63% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.39% | 95.56% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 91.22% | 97.53% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.01% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.85% | 85.31% |
| CHEMBL3194 | P02766 | Transthyretin | 88.39% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.81% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.57% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.43% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.18% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.35% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.63% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.09% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.00% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.65% | 91.71% |
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.
| Prunus avium |
| Solidago altissima |
| PubChem | 14158101 |
| LOTUS | LTS0235145 |
| wikiData | Q104399480 |