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COCONUT Compound
Loniceracetalide A
CNP0328720.3 · C21H32O11 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Loniceracetalide A |
|---|---|
| IUPAC Name | methyl (2~{S},3~{R},4~{S})-4-[[(4~{R},5~{S})-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2~{H}-pyran-5-carboxylate |
| COCONUT ID | CNP0328720.3 |
| InChIKey | FYLXQAYYBFZLSK-NQMWKHINSA-N |
| InChI | InChI=1S/C21H32O11/c1-5-11-12(6-15-29-9(2)10(3)30-15)13(19(26)27-4)8-28-20(11)32-21-18(25)17(24)16(23)14(7-22)31-21/h5,8-12,14-18,20-25H,1,6-7H2,2-4H3/t9-,10+,11-,12+,14-,15?,16-,17+,18-,20+,21+/m1/s1 |
| SMILES | C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC1O[C@@H](C)[C@@H](C)O1 |
Properties
| Molecular Formula | C21H32O11 |
|---|---|
| Molecular Weight | 460.48 |
| Exact Mass | 460.19446 |
| Log P (ALogP) | -0.83 |
| TPSA | 153.37 |
| H-Bond Donors / Acceptors | 4 / 11 |
| Rotatable Bonds | 7 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.28 |
| NP-likeness | 2.46 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Monoterpenoids |
| NP Class | Secoiridoid monoterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Monoterpenoids |
Reported in GR-MAPs Plants
| Gymnema sylvester | as “Gymnema sylvestre” in COCONUT |
|---|
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.