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COCONUT Compound
77307-50-7
CNP0320297.1 · C25H24O12 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 77307-50-7 |
|---|---|
| IUPAC Name | [(2~{S},3~{S},4~{S},5~{R},6~{S})-4-acetoxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-5-hydroxy-2-methyl-tetrahydropyran-3-yl] acetate |
| COCONUT ID | CNP0320297.1 |
| CAS | 735315-15-8 |
| InChIKey | SXOZSDJHGMAEGZ-IGKKHSBFSA-N |
| InChI | InChI=1S/C25H24O12/c1-10-21(34-11(2)26)24(35-12(3)27)20(32)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3/t10-,20+,21-,24-,25-/m0/s1 |
| SMILES | CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H]1C |
Properties
| Molecular Formula | C25H24O12 |
|---|---|
| Molecular Weight | 516.46 |
| Exact Mass | 516.12678 |
| Log P (ALogP) | 1.92 |
| TPSA | 182.19 |
| H-Bond Donors / Acceptors | 4 / 12 |
| Rotatable Bonds | 5 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.36 |
| NP-likeness | 1.96 |
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 (4)
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.