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COCONUT Compound
80366-14-9
CNP0279500.1 · C22H22O10 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 80366-14-9 |
|---|---|
| IUPAC Name | 7-hydroxy-8-methoxy-2-phenyl-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 | CNP0279500.1 |
| InChIKey | DIRSNBJJSCNRKL-DRASZATQSA-N |
| InChI | InChI=1S/C22H22O10/c1-29-20-12(25)8-14(31-22-19(28)18(27)17(26)15(9-23)32-22)16-11(24)7-13(30-21(16)20)10-5-3-2-4-6-10/h2-8,15,17-19,22-23,25-28H,9H2,1H3/t15-,17-,18+,19-,22-/m1/s1 |
| SMILES | COC1=C(O)C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C1OC(C1=CC=CC=C1)=CC2=O |
Properties
| Molecular Formula | C22H22O10 |
|---|---|
| Molecular Weight | 446.41 |
| Exact Mass | 446.12130 |
| Log P (ALogP) | 0.35 |
| TPSA | 159.05 |
| H-Bond Donors / Acceptors | 5 / 10 |
| Rotatable Bonds | 5 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.37 |
| NP-likeness | 2.02 |
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.