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COCONUT Compound
[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{R},4~{a}~{S},5~{R},8~{a}~{R})-1,4~{a}-dimethyl-6-methylene-5-[2-(5-oxo-2~{H}-furan-4-yl)ethyl]decalin-1-carboxylate
CNP0295361.4 · C26H38O9 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | [(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{R},4~{a}~{S},5~{R},8~{a}~{R})-1,4~{a}-dimethyl-6-methylene-5-[2-(5-oxo-2~{H}-furan-4-yl)ethyl]decalin-1-carboxylate |
|---|---|
| COCONUT ID | CNP0295361.4 |
| InChIKey | WWMGXPVENJOYMP-QHIQVHBBSA-N |
| InChI | InChI=1S/C26H38O9/c1-14-5-8-18-25(2,16(14)7-6-15-9-12-33-22(15)31)10-4-11-26(18,3)24(32)35-23-21(30)20(29)19(28)17(13-27)34-23/h9,16-21,23,27-30H,1,4-8,10-13H2,2-3H3/t16-,17-,18-,19-,20+,21-,23+,25+,26-/m1/s1 |
| SMILES | C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1CCC1=CCOC1=O |
Properties
| Molecular Formula | C26H38O9 |
|---|---|
| Molecular Weight | 494.58 |
| Exact Mass | 494.25158 |
| Log P (ALogP) | 1.37 |
| TPSA | 142.75 |
| H-Bond Donors / Acceptors | 4 / 9 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.32 |
| NP-likeness | 3.23 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Labdane diterpenoids |
| Chemical Superclass | Organic oxygen compounds |
| Chemical Class | Organooxygen compounds |
| Chemical Subclass | Carbohydrates and carbohydrate conjugates |
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.