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COCONUT Compound
1-(4-hydroxy-3-methoxy-phenyl)-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propan-1-one
CNP0114799.1 · C16H22O9 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | 1-(4-hydroxy-3-methoxy-phenyl)-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propan-1-one |
|---|---|
| COCONUT ID | CNP0114799.1 |
| InChIKey | YFXJLDCTEUBHCO-IBEHDNSVSA-N |
| InChI | InChI=1S/C16H22O9/c1-23-11-6-8(2-3-10(11)19)9(18)4-5-24-16-15(22)14(21)13(20)12(7-17)25-16/h2-3,6,12-17,19-22H,4-5,7H2,1H3/t12-,13-,14+,15-,16-/m1/s1 |
| SMILES | COC1=CC(C(=O)CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O |
Properties
| Molecular Formula | C16H22O9 |
|---|---|
| Molecular Weight | 358.34 |
| Exact Mass | 358.12638 |
| Log P (ALogP) | -1.21 |
| TPSA | 145.91 |
| H-Bond Donors / Acceptors | 5 / 9 |
| Rotatable Bonds | 7 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.38 |
| NP-likeness | 1.49 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Phenylethanoids (C6-C2) |
| NP Class | Phenylethanoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Fatty Acyls |
| Chemical Subclass | Fatty acyl glycosides |
Reported in GR-MAPs Plants
| Ocimum sanctum | as “Ocimum tenuiflorum” in COCONUT |
|---|---|
| Ocimum tenuiflorum | as “Ocimum tenuiflorum” 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.