3-O-Caffeoyl-4-O-sinapoylquinic acid
| Internal ID | 909766c9-eecc-4ed2-9746-bc2285c98500 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives |
| IUPAC Name | (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(CC(CC2OC(=O)C=CC3=CC(=C(C=C3)O)O)(C(=O)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@@H](C[C@](C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)O |
| InChI | InChI=1S/C27H28O13/c1-37-19-10-15(11-20(38-2)24(19)33)5-8-23(32)40-25-18(30)12-27(36,26(34)35)13-21(25)39-22(31)7-4-14-3-6-16(28)17(29)9-14/h3-11,18,21,25,28-30,33,36H,12-13H2,1-2H3,(H,34,35)/b7-4+,8-5+/t18-,21-,25-,27+/m1/s1 |
| InChI Key | BEDSGEULUAVXQH-YGCGHWCOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28O13 |
| Molecular Weight | 560.50 g/mol |
| Exact Mass | 560.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 210.00 Ų |
| XlogP | 1.80 |
| 110241-35-5 |
| AKOS040736333 |
| (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-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 | 99.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.51% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.18% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.91% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.84% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.94% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.78% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.57% | 94.08% |
| CHEMBL3194 | P02766 | Transthyretin | 90.73% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.47% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.69% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.18% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.91% | 85.31% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.89% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.45% | 91.49% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.22% | 91.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.00% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.08% | 89.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.08% | 97.14% |
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.
| Gardenia jasminoides |
| PubChem | 11962122 |
| LOTUS | LTS0106243 |
| wikiData | Q104932705 |