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COCONUT Compound
(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R})-2,3-dihydroxy-1-(4-hydroxy-3-methoxy-phenyl)propoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
CNP0131512.1 · C16H24O10 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R})-2,3-dihydroxy-1-(4-hydroxy-3-methoxy-phenyl)propoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol |
|---|---|
| COCONUT ID | CNP0131512.1 |
| InChIKey | XIMYPIWCALSSQZ-QWIQOESASA-N |
| InChI | InChI=1S/C16H24O10/c1-24-10-4-7(2-3-8(10)19)15(9(20)5-17)26-16-14(23)13(22)12(21)11(6-18)25-16/h2-4,9,11-23H,5-6H2,1H3/t9-,11-,12-,13+,14-,15-,16+/m1/s1 |
| SMILES | COC1=CC([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)=CC=C1O |
Properties
| Molecular Formula | C16H24O10 |
|---|---|
| Molecular Weight | 376.36 |
| Exact Mass | 376.13695 |
| Log P (ALogP) | -2.39 |
| TPSA | 169.30 |
| H-Bond Donors / Acceptors | 7 / 10 |
| Rotatable Bonds | 7 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.27 |
| NP-likeness | 1.93 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | |
| NP Class | |
| Chemical Superclass | Benzenoids |
| Chemical Class | Phenols |
| Chemical Subclass | Methoxyphenols |
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.