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COCONUT Compound
(2R)-2-[(3S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl]butanedioic acid
CNP0140201.1 · C14H12O11 · View on COCONUT ↗
2D Structure
Identifiers
| Name | (2R)-2-[(3S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl]butanedioic acid |
|---|---|
| IUPAC Name | (2~{R})-2-[(3~{S})-3-carboxy-5,6,7-trihydroxy-1-oxo-isochroman-4-yl]butanedioic acid |
| COCONUT ID | CNP0140201.1 |
| InChIKey | COZMWVAACFYLBI-RVEJGNBFSA-N |
| InChI | InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)/t3-,8?,11+/m1/s1 |
| SMILES | O=C(O)C[C@@H](C(=O)O)C1C2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]1C(=O)O |
Properties
| Molecular Formula | C14H12O11 |
|---|---|
| Molecular Weight | 356.24 |
| Exact Mass | 356.03796 |
| Log P (ALogP) | -0.31 |
| TPSA | 198.89 |
| H-Bond Donors / Acceptors | 6 / 8 |
| Rotatable Bonds | 5 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.30 |
| NP-likeness | 1.84 |
Classification
| NP Pathway | |
|---|---|
| NP Superclass | |
| NP Class | |
| Chemical Superclass | Organic acids and derivatives |
| Chemical Class | Carboxylic acids and derivatives |
| Chemical Subclass | Tetracarboxylic acids and derivatives |
Reported in GR-MAPs Plants
| Terminalia chebula | as “Terminalia chebula” in COCONUT |
|---|---|
| Emblica officinalis | as “Phyllanthus emblica” in COCONUT |
References (1)
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.