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COCONUT Compound
6743-92-6
CNP0230367.2 · C22H22O12 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 6743-92-6 |
|---|---|
| IUPAC Name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-[(3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one |
| COCONUT ID | CNP0230367.2 |
| InChIKey | CQLRUIIRRZYHHS-OMUJUXNISA-N |
| InChI | InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19+,22?/m1/s1 |
| SMILES | COC1=CC(C2=C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O |
Properties
| Molecular Formula | C22H22O12 |
|---|---|
| Molecular Weight | 478.41 |
| Exact Mass | 478.11113 |
| Log P (ALogP) | -0.24 |
| TPSA | 199.51 |
| H-Bond Donors / Acceptors | 7 / 12 |
| Rotatable Bonds | 5 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.25 |
| NP-likeness | 2.05 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Flavonoids |
| NP Class | Flavonols |
| Chemical Superclass | Phenylpropanoids and polyketides |
| Chemical Class | Flavonoids |
| Chemical Subclass | Flavonoid glycosides |
Reported in GR-MAPs Plants
| Foeniculum vulgare | as “Foeniculum vulgare” 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.