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COCONUT Compound
[(2~{S},3~{S},4~{R},5~{R},6~{R})-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] acetate
CNP0210138.2 · C23H22O11 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | [(2~{S},3~{S},4~{R},5~{R},6~{R})-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] acetate |
|---|---|
| COCONUT ID | CNP0210138.2 |
| InChIKey | QGPZJURATJCKHO-MILMDGNHSA-N |
| InChI | InChI=1S/C23H22O11/c1-9-17(28)19(30)22(32-10(2)24)23(31-9)34-21-18(29)16-14(27)7-13(26)8-15(16)33-20(21)11-3-5-12(25)6-4-11/h3-9,17,19,22-23,25-28,30H,1-2H3/t9-,17+,19-,22+,23+/m1/s1 |
| SMILES | CC(=O)O[C@@H]1[C@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](C)[C@H](O)[C@H]1O |
Properties
| Molecular Formula | C23H22O11 |
|---|---|
| Molecular Weight | 474.42 |
| Exact Mass | 474.11621 |
| Log P (ALogP) | 1.35 |
| TPSA | 176.12 |
| H-Bond Donors / Acceptors | 5 / 11 |
| Rotatable Bonds | 4 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.35 |
| NP-likeness | 2.21 |
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
| Zingiber zerumbet | as “Zingiber zerumbet” 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.