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COCONUT Compound
(2~{S},3~{S},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R})-2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
CNP0204891.2 · C15H22O9 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2~{S},3~{S},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R})-2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol |
|---|---|
| COCONUT ID | CNP0204891.2 |
| InChIKey | PUGXDKPZBZICDX-UQAQGZBZSA-N |
| InChI | InChI=1S/C15H22O9/c16-5-10-12(20)13(21)14(22)15(24-10)23-6-9(18)11(19)7-1-3-8(17)4-2-7/h1-4,9-22H,5-6H2/t9-,10+,11-,12+,13-,14+,15+/m1/s1 |
| SMILES | OC[C@@H]1O[C@H](OC[C@@H](O)[C@H](O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O |
Properties
| Molecular Formula | C15H22O9 |
|---|---|
| Molecular Weight | 346.33 |
| Exact Mass | 346.12638 |
| Log P (ALogP) | -2.40 |
| TPSA | 160.07 |
| H-Bond Donors / Acceptors | 7 / 9 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.30 |
| NP-likeness | 1.93 |
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.