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COCONUT Compound
Andrographidin B
CNP0227937.1 · C23H24O12 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Andrographidin B |
|---|---|
| IUPAC Name | 5-hydroxy-2-[2-hydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-7,8-dimethoxy-chromen-4-one |
| COCONUT ID | CNP0227937.1 |
| CAS | 113963-38-5 |
| InChIKey | JCUIPEIMZRLNKQ-BSTKLLGTSA-N |
| InChI | InChI=1S/C23H24O12/c1-31-14-7-11(26)16-10(25)6-13(33-22(16)21(14)32-2)9-4-3-5-12(17(9)27)34-23-20(30)19(29)18(28)15(8-24)35-23/h3-7,15,18-20,23-24,26-30H,8H2,1-2H3/t15-,18-,19+,20-,23-/m1/s1 |
| SMILES | COC1=CC(O)=C2C(=O)C=C(C3=CC=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3O)OC2=C1OC |
Properties
| Molecular Formula | C23H24O12 |
|---|---|
| Molecular Weight | 492.43 |
| Exact Mass | 492.12678 |
| Log P (ALogP) | 0.07 |
| TPSA | 188.51 |
| H-Bond Donors / Acceptors | 6 / 12 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.27 |
| NP-likeness | 1.88 |
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.