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COCONUT Compound
113963-41-0
CNP0283374.2 · C24H26O11 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 113963-41-0 |
|---|---|
| IUPAC Name | 7,8-dimethoxy-2-(2-methoxyphenyl)-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 | CNP0283374.2 |
| InChIKey | KJWPVIVMWLREST-UKMCQSRUSA-N |
| InChI | InChI=1S/C24H26O11/c1-30-13-7-5-4-6-11(13)14-8-12(26)18-15(9-16(31-2)22(32-3)23(18)33-14)34-24-21(29)20(28)19(27)17(10-25)35-24/h4-9,17,19-21,24-25,27-29H,10H2,1-3H3/t17-,19-,20+,21-,24-/m1/s1 |
| SMILES | COC1=CC=CC=C1C1=CC(=O)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C(OC)C(OC)=C2O1 |
Properties
| Molecular Formula | C24H26O11 |
|---|---|
| Molecular Weight | 490.46 |
| Exact Mass | 490.14751 |
| Log P (ALogP) | 0.66 |
| TPSA | 157.28 |
| H-Bond Donors / Acceptors | 4 / 11 |
| Rotatable Bonds | 7 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.37 |
| NP-likeness | 1.62 |
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.