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COCONUT Compound
(3~{R})-3-hydroxy-3-methyl-5-oxo-5-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(2-methyl-4-oxo-pyran-3-yl)oxy-tetrahydropyran-2-yl]methoxy]pentanoic acid
CNP0232682.2 · C18H24O12 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (3~{R})-3-hydroxy-3-methyl-5-oxo-5-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(2-methyl-4-oxo-pyran-3-yl)oxy-tetrahydropyran-2-yl]methoxy]pentanoic acid |
|---|---|
| COCONUT ID | CNP0232682.2 |
| InChIKey | WCVUIHQUPRXYKT-SHGKDMENSA-N |
| InChI | InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)/t10-,13-,14+,15+,17+,18-/m1/s1 |
| SMILES | CC1=C(O[C@@H]2O[C@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)C=CO1 |
Properties
| Molecular Formula | C18H24O12 |
|---|---|
| Molecular Weight | 432.38 |
| Exact Mass | 432.12678 |
| Log P (ALogP) | -1.71 |
| TPSA | 193.19 |
| H-Bond Donors / Acceptors | 5 / 11 |
| Rotatable Bonds | 8 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.29 |
| NP-likeness | 1.88 |
Classification
| NP Pathway | |
|---|---|
| NP Superclass | |
| NP Class | |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Saccharolipids |
| Chemical Subclass | Saccharolipids |
Reported in GR-MAPs Plants
| Glycyrrhiza glabra | as “Glycyrrhiza glabra” 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.