2-(4-methoxyphenyl)-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
CNP0287873.1 · C22H22O9 · View on COCONUT ↗
Identifiers
| IUPAC Name | 2-(4-methoxyphenyl)-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one |
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| COCONUT ID | CNP0287873.1 |
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| InChIKey | GWOKWCRSUJQOMD-QMCAAQAGSA-N |
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| InChI | InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)16-9-15(24)14-7-6-13(8-17(14)30-16)29-22-21(27)20(26)19(25)18(10-23)31-22/h2-9,18-23,25-27H,10H2,1H3/t18-,19-,20+,21-,22-/m1/s1 |
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| SMILES | COC1=CC=C(C2=CC(=O)C3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1 |
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Properties
| Molecular Formula | C22H22O9 |
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| Molecular Weight | 430.41 |
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| Exact Mass | 430.12638 |
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| Log P (ALogP) | 0.65 |
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| TPSA | 138.82 |
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| H-Bond Donors / Acceptors | 4 / 9 |
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| Rotatable Bonds | 5 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.46 |
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| NP-likeness | 1.35 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Flavonoids |
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| NP Class | Flavones |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | Flavonoids |
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| Chemical Subclass | Flavonoid glycosides |
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Reported in GR-MAPs Plants
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.
