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COCONUT Compound
FTU8S6V1X1
CNP0296444.1 · C25H28O12 · View on COCONUT ↗
2D Structure
Identifiers
| Name | FTU8S6V1X1 |
|---|---|
| IUPAC Name | 2-(2,5-dimethoxyphenyl)-7,8-dimethoxy-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 | CNP0296444.1 |
| CAS | 942626-75-7 |
| InChIKey | DQPWNQUJEGIJPF-ZOINAQCCSA-N |
| InChI | InChI=1S/C25H28O12/c1-31-11-5-6-14(32-2)12(7-11)15-8-13(27)19-16(9-17(33-3)23(34-4)24(19)35-15)36-25-22(30)21(29)20(28)18(10-26)37-25/h5-9,18,20-22,25-26,28-30H,10H2,1-4H3/t18-,20-,21+,22-,25-/m1/s1 |
| SMILES | COC1=CC=C(OC)C(C2=CC(=O)C3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(OC)C(OC)=C3O2)=C1 |
Properties
| Molecular Formula | C25H28O12 |
|---|---|
| Molecular Weight | 520.49 |
| Exact Mass | 520.15808 |
| Log P (ALogP) | 0.67 |
| TPSA | 166.51 |
| H-Bond Donors / Acceptors | 4 / 12 |
| Rotatable Bonds | 8 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.33 |
| NP-likeness | 1.55 |
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.