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COCONUT Compound
2-(4-hydroxy-2,3-dimethoxy-phenyl)-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
CNP0282431.2 · C25H28O13 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | 2-(4-hydroxy-2,3-dimethoxy-phenyl)-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 | CNP0282431.2 |
| InChIKey | DOOHDGFTLGCFTC-HULAXLKRSA-N |
| InChI | InChI=1S/C25H28O13/c1-32-15-8-14(37-25-20(31)19(30)18(29)16(9-26)38-25)17-12(28)7-13(36-24(17)23(15)35-4)10-5-6-11(27)22(34-3)21(10)33-2/h5-8,16,18-20,25-27,29-31H,9H2,1-4H3/t16-,18-,19+,20-,25-/m1/s1 |
| SMILES | COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C=C(C3=CC=C(O)C(OC)=C3OC)OC2=C1OC |
Properties
| Molecular Formula | C25H28O13 |
|---|---|
| Molecular Weight | 536.49 |
| Exact Mass | 536.15299 |
| Log P (ALogP) | 0.38 |
| TPSA | 186.74 |
| H-Bond Donors / Acceptors | 5 / 13 |
| Rotatable Bonds | 8 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.27 |
| NP-likeness | 1.89 |
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.