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COCONUT Compound
DTXSID601117220
CNP0168508.2 · C25H24O12 · View on COCONUT ↗
2D Structure
Identifiers
| Name | DTXSID601117220 |
|---|---|
| IUPAC Name | [(2~{S},3~{R},4~{S},5~{R},6~{R})-3-acetoxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-4-yl] acetate |
| COCONUT ID | CNP0168508.2 |
| CAS | 84323-20-6 |
| InChIKey | RLRNEHZJFFGOEN-PRDVQWLOSA-N |
| InChI | InChI=1S/C25H24O12/c1-11(27)33-23-22(32)20(10-26)37-25(24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3/t20-,22-,23+,24-,25-/m1/s1 |
| SMILES | CC(=O)O[C@H]1[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)=O |
Properties
| Molecular Formula | C25H24O12 |
|---|---|
| Molecular Weight | 516.46 |
| Exact Mass | 516.12678 |
| Log P (ALogP) | 1.19 |
| TPSA | 182.19 |
| H-Bond Donors / Acceptors | 4 / 12 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.34 |
| NP-likeness | 1.87 |
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
| Matricaria chamomilla | as “Chamomilla recutita; Matricaria chamomilla” 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.