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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~{S})-3-methylpentanoate
CNP0285594.2 · C25H36O10 · 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~{S})-3-methylpentanoate |
|---|---|
| COCONUT ID | CNP0285594.2 |
| InChIKey | VJPHRAFHYZGASA-AZCWQFFVSA-N |
| InChI | InChI=1S/C25H36O10/c1-7-15(4)9-22(29)35-24-23-19(18(12-32-24)11-31-16(5)26)10-20(34-21(28)8-14(2)3)25(23,30)13-33-17(6)27/h10,12,14-15,20,23-24,30H,7-9,11,13H2,1-6H3/t15-,20-,23+,24-,25+/m0/s1 |
| SMILES | CC[C@H](C)CC(=O)O[C@@H]1OC=C(COC(C)=O)C2=C[C@H](OC(=O)CC(C)C)[C@](O)(COC(C)=O)[C@H]21 |
Properties
| Molecular Formula | C25H36O10 |
|---|---|
| Molecular Weight | 496.55 |
| Exact Mass | 496.23085 |
| Log P (ALogP) | 2.58 |
| TPSA | 134.66 |
| H-Bond Donors / Acceptors | 1 / 10 |
| Rotatable Bonds | 11 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.34 |
| NP-likeness | 2.31 |
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.