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COCONUT Compound
Andrographidin A
CNP0239144.2 · C23H26O10 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Andrographidin A |
|---|---|
| IUPAC Name | (2~{S})-7,8-dimethoxy-2-phenyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one |
| COCONUT ID | CNP0239144.2 |
| CAS | 113963-37-4 |
| InChIKey | HTJQSWAVTHDBPX-PHKHNSMASA-N |
| InChI | InChI=1S/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3/t13-,16+,18+,19-,20+,23+/m0/s1 |
| SMILES | COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C[C@@H](C3=CC=CC=C3)OC2=C1OC |
Properties
| Molecular Formula | C23H26O10 |
|---|---|
| Molecular Weight | 462.45 |
| Exact Mass | 462.15260 |
| Log P (ALogP) | 0.59 |
| TPSA | 144.14 |
| H-Bond Donors / Acceptors | 4 / 10 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.48 |
| NP-likeness | 1.98 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Flavonoids |
| NP Class | Flavanones |
| 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 (2)
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.