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COCONUT Compound
Agnuside
CNP0141197.2 · C22H26O11 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Agnuside |
|---|---|
| IUPAC Name | [(1~{S},4~{a}~{S},5~{R},7~{a}~{R})-5-hydroxy-1-[(3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate |
| COCONUT ID | CNP0141197.2 |
| InChIKey | GLACGTLACKLUJX-PPYGTHKISA-N |
| InChI | InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15-,16+,17-,18+,19-,21+,22?/m1/s1 |
| SMILES | O=C(OCC1=C[C@H](O)[C@H]2C=CO[C@@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12)C1=CC=C(O)C=C1 |
Properties
| Molecular Formula | C22H26O11 |
|---|---|
| Molecular Weight | 466.44 |
| Exact Mass | 466.14751 |
| Log P (ALogP) | -1.23 |
| TPSA | 175.37 |
| H-Bond Donors / Acceptors | 6 / 11 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.22 |
| NP-likeness | 2.23 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Monoterpenoids |
| NP Class | Iridoids monoterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Terpene glycosides |
Reported in GR-MAPs Plants
| Vitex negundo | as “Vitex negundo” 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.