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COCONUT Compound
1-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{R},3~{S},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxyphenyl]ethanone
CNP0284076.2 · C19H26O11 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | 1-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{R},3~{S},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxyphenyl]ethanone |
|---|---|
| COCONUT ID | CNP0284076.2 |
| InChIKey | YESNEZCTDYCURG-ZVNJNTSYSA-N |
| InChI | InChI=1S/C19H26O11/c1-9(21)10-2-4-11(5-3-10)29-17-15(24)14(23)13(22)12(30-17)6-27-18-16(25)19(26,7-20)8-28-18/h2-5,12-18,20,22-26H,6-8H2,1H3/t12-,13-,14+,15-,16-,17-,18-,19-/m1/s1 |
| SMILES | CC(=O)C1=CC=C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1 |
Properties
| Molecular Formula | C19H26O11 |
|---|---|
| Molecular Weight | 430.41 |
| Exact Mass | 430.14751 |
| Log P (ALogP) | -2.47 |
| TPSA | 175.37 |
| H-Bond Donors / Acceptors | 6 / 11 |
| Rotatable Bonds | 7 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.25 |
| NP-likeness | 1.94 |
Classification
| NP Pathway | Polyketides |
|---|---|
| NP Superclass | |
| NP Class | |
| Chemical Superclass | Organic oxygen compounds |
| Chemical Class | Organooxygen compounds |
| Chemical Subclass | Carbonyl compounds |
Reported in GR-MAPs Plants
| Salvia officinalis | as “Salvia officinalis” 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.