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COCONUT Compound
didrovaltrate acetoxy hydrin
CNP0254499.1 · C24H36O10 · View on COCONUT ↗
2D Structure
Identifiers
| Name | didrovaltrate acetoxy hydrin |
|---|---|
| IUPAC Name | [(1~{S},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-6-acetoxy-7-(acetoxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4~{a},5,6,7~{a}-tetrahydro-1~{H}-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate |
| COCONUT ID | CNP0254499.1 |
| InChIKey | ZQPPJHUOJWNFMW-GLUARIRHSA-N |
| InChI | InChI=1S/C24H36O10/c1-13(2)7-20(27)30-10-17-11-31-23(34-21(28)8-14(3)4)22-18(17)9-19(33-16(6)26)24(22,29)12-32-15(5)25/h11,13-14,18-19,22-23,29H,7-10,12H2,1-6H3/t18-,19+,22-,23+,24-/m1/s1 |
| SMILES | CC(=O)OC[C@]1(O)[C@H]2[C@H](OC(=O)CC(C)C)OC=C(COC(=O)CC(C)C)[C@H]2C[C@@H]1OC(C)=O |
Properties
| Molecular Formula | C24H36O10 |
|---|---|
| Molecular Weight | 484.54 |
| Exact Mass | 484.23085 |
| Log P (ALogP) | 2.27 |
| TPSA | 134.66 |
| H-Bond Donors / Acceptors | 1 / 10 |
| Rotatable Bonds | 10 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.36 |
| NP-likeness | 2.15 |
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 (2)
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.