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COCONUT Compound
(3~{S})-3-hydroxy-3-(4-hydroxyphenyl)-1-[4-hydroxy-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]propan-1-one
CNP0143334.1 · C21H24O10 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (3~{S})-3-hydroxy-3-(4-hydroxyphenyl)-1-[4-hydroxy-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]propan-1-one |
|---|---|
| COCONUT ID | CNP0143334.1 |
| InChIKey | QDEYVZIVDAYDHY-OYQCXUJZSA-N |
| InChI | InChI=1S/C21H24O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-16-7-12(24)5-6-13(16)15(26)8-14(25)10-1-3-11(23)4-2-10/h1-7,14,17-25,27-29H,8-9H2/t14-,17+,18+,19-,20+,21+/m0/s1 |
| SMILES | O=C(C[C@H](O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
Properties
| Molecular Formula | C21H24O10 |
|---|---|
| Molecular Weight | 436.41 |
| Exact Mass | 436.13695 |
| Log P (ALogP) | -0.42 |
| TPSA | 177.14 |
| H-Bond Donors / Acceptors | 7 / 10 |
| Rotatable Bonds | 7 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.28 |
| NP-likeness | 1.52 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Flavonoids |
| NP Class | Chalcones |
| Chemical Superclass | Phenylpropanoids and polyketides |
| Chemical Class | Flavonoids |
| Chemical Subclass | Flavonoid glycosides |
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.