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COCONUT Compound
[(1~{S},6~{S},7~{R},7~{a}~{S})-4,7-bis(acetoxymethyl)-7-hydroxy-6-(3-methylbutanoyloxy)-6,7~{a}-dihydro-1~{H}-cyclopenta[c]pyran-1-yl] 3-acetoxy-3-methyl-butanoate
CNP0312901.2 · C26H36O12 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | [(1~{S},6~{S},7~{R},7~{a}~{S})-4,7-bis(acetoxymethyl)-7-hydroxy-6-(3-methylbutanoyloxy)-6,7~{a}-dihydro-1~{H}-cyclopenta[c]pyran-1-yl] 3-acetoxy-3-methyl-butanoate |
|---|---|
| COCONUT ID | CNP0312901.2 |
| InChIKey | JARNEKBLBWLHCJ-FKIWKMFDSA-N |
| InChI | InChI=1S/C26H36O12/c1-14(2)8-21(30)36-20-9-19-18(11-33-15(3)27)12-34-24(23(19)26(20,32)13-35-16(4)28)37-22(31)10-25(6,7)38-17(5)29/h9,12,14,20,23-24,32H,8,10-11,13H2,1-7H3/t20-,23+,24-,26+/m0/s1 |
| SMILES | CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)(C)OC(C)=O)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)COC(C)=O |
Properties
| Molecular Formula | C26H36O12 |
|---|---|
| Molecular Weight | 540.56 |
| Exact Mass | 540.22068 |
| Log P (ALogP) | 1.87 |
| TPSA | 160.96 |
| H-Bond Donors / Acceptors | 1 / 12 |
| Rotatable Bonds | 11 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.30 |
| NP-likeness | 2.38 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Monoterpenoids |
| NP Class | Iridoids monoterpenoids |
| Chemical Superclass | Organic acids and derivatives |
| Chemical Class | Carboxylic acids and derivatives |
| Chemical Subclass | Pentacarboxylic acids and derivatives |
Reported in GR-MAPs Plants
| Valeriana jatamansi | as “Valeriana jatamansi” 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.