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COCONUT Compound
(3~{R},5~{R})-3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxy-cyclohexanecarboxylic acid
CNP0225644.5 · C25H24O12 · View on COCONUT ↗
2D Structure
Identifiers
| Name | (3~{R},5~{R})-3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxy-cyclohexanecarboxylic acid |
|---|---|
| IUPAC Name | (3~{R},5~{R})-3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxy-cyclohexanecarboxylic acid |
| COCONUT ID | CNP0225644.5 |
| InChIKey | KRZBCHWVBQOTNZ-BBLPPJRLSA-N |
| InChI | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/t19-,20-,23-,25+/m1/s1 |
| SMILES | O=C(C=CC1=CC=C(O)C(O)=C1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)C=CC2=CC=C(O)C(O)=C2)[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 | 1.35 |
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
| Pelargonium graveolens | as “Pelargonium graveolens” in COCONUT |
|---|---|
| Centella asiatica | as “Centella asiatica” in COCONUT |
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.