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COCONUT Compound
2-(2,3-dimethoxyphenyl)-7,8-dimethoxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
CNP0205616.1 · C25H28O12 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | 2-(2,3-dimethoxyphenyl)-7,8-dimethoxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one |
|---|---|
| COCONUT ID | CNP0205616.1 |
| InChIKey | PPQXLPYIRAWACL-PKPXASJOSA-N |
| InChI | InChI=1S/C25H28O12/c1-31-13-7-5-6-11(22(13)33-3)14-8-12(27)18-15(9-16(32-2)23(34-4)24(18)35-14)36-25-21(30)20(29)19(28)17(10-26)37-25/h5-9,17,19-21,25-26,28-30H,10H2,1-4H3/t17-,19-,20+,21-,25-/m1/s1 |
| SMILES | COC1=CC=CC(C2=CC(=O)C3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(OC)C(OC)=C3O2)=C1OC |
Properties
| Molecular Formula | C25H28O12 |
|---|---|
| Molecular Weight | 520.49 |
| Exact Mass | 520.15808 |
| Log P (ALogP) | 0.67 |
| TPSA | 166.51 |
| H-Bond Donors / Acceptors | 4 / 12 |
| Rotatable Bonds | 8 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.33 |
| NP-likeness | 1.60 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Flavonoids |
| NP Class | Flavones |
| Chemical Superclass | Phenylpropanoids and polyketides |
| Chemical Class | Flavonoids |
| Chemical Subclass | Flavonoid glycosides |
Reported in GR-MAPs Plants
| Andrographis paniculata | as “Andrographis paniculata” 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.