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COCONUT Compound
4-Feruloylquinic acid
CNP0129307.1 · C17H20O9 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 4-Feruloylquinic acid |
|---|---|
| IUPAC Name | (3~{R},5~{R})-1,3,5-trihydroxy-4-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-cyclohexanecarboxylic acid |
| COCONUT ID | CNP0129307.1 |
| InChIKey | VTMFDSJJVNQXLT-KSQYBWRXSA-N |
| InChI | InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15-,17+/m1/s1 |
| SMILES | COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)=CC=C1O |
Properties
| Molecular Formula | C17H20O9 |
|---|---|
| Molecular Weight | 368.34 |
| Exact Mass | 368.11073 |
| Log P (ALogP) | -0.34 |
| TPSA | 153.75 |
| H-Bond Donors / Acceptors | 5 / 8 |
| Rotatable Bonds | 5 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.35 |
| NP-likeness | 1.84 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Phenylpropanoids (C6-C3) |
| NP Class | Cinnamic acids and derivatives |
| Chemical Superclass | Organic oxygen compounds |
| Chemical Class | Organooxygen compounds |
| Chemical Subclass | Alcohols and polyols |
Reported in GR-MAPs Plants
| Daucus carota | as “Daucus carota” in COCONUT |
|---|
References (5)
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.