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COCONUT Compound
4,5-dicaffeoyl quinic acid
CNP0242282.3 · C25H24O12 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 4,5-dicaffeoyl quinic acid |
|---|---|
| IUPAC Name | (1~{R},3~{S},4~{S},5~{S})-3,4-bis[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid |
| COCONUT ID | CNP0242282.3 |
| InChIKey | UFCLZKMFXSILNL-ZSGFIFMUSA-N |
| InChI | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m0/s1 |
| SMILES | O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@@H]1[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@@](O)(C(=O)O)C[C@@H]1O |
Properties
| Molecular Formula | C25H24O12 |
|---|---|
| Molecular Weight | 516.46 |
| Exact Mass | 516.12678 |
| Log P (ALogP) | 1.03 |
| TPSA | 211.28 |
| H-Bond Donors / Acceptors | 7 / 11 |
| Rotatable Bonds | 7 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.16 |
| NP-likeness | 1.64 |
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
| Artemisia annua | as “Artemisia annua L.” in COCONUT |
|---|
References (2)
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.