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COCONUT Compound
[(1~{S},6~{S},7~{R},7~{a}~{S})-6-acetoxy-4-[[(2~{R})-2-acetoxy-3-methyl-butanoyl]oxymethyl]spiro[6,7~{a}-dihydro-1~{H}-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3~{S})-3-methylpentanoate
CNP0329138.2 · C25H34O10 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | [(1~{S},6~{S},7~{R},7~{a}~{S})-6-acetoxy-4-[[(2~{R})-2-acetoxy-3-methyl-butanoyl]oxymethyl]spiro[6,7~{a}-dihydro-1~{H}-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3~{S})-3-methylpentanoate |
|---|---|
| COCONUT ID | CNP0329138.2 |
| InChIKey | XACDKHBZZCTLAX-LYPCXQPCSA-N |
| InChI | InChI=1S/C25H34O10/c1-7-14(4)8-20(28)35-24-21-18(9-19(33-15(5)26)25(21)12-32-25)17(11-31-24)10-30-23(29)22(13(2)3)34-16(6)27/h9,11,13-14,19,21-22,24H,7-8,10,12H2,1-6H3/t14-,19-,21+,22+,24-,25+/m0/s1 |
| SMILES | CC[C@H](C)CC(=O)O[C@@H]1OC=C(COC(=O)[C@H](OC(C)=O)C(C)C)C2=C[C@H](OC(C)=O)[C@]3(CO3)[C@H]21 |
Properties
| Molecular Formula | C25H34O10 |
|---|---|
| Molecular Weight | 494.54 |
| Exact Mass | 494.21520 |
| Log P (ALogP) | 2.59 |
| TPSA | 126.96 |
| H-Bond Donors / Acceptors | 0 / 10 |
| Rotatable Bonds | 10 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.25 |
| NP-likeness | 2.44 |
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 | Tetracarboxylic 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.