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COCONUT Compound
5-hydroxydidrovaltrate
CNP0240431.1 · C22H32O9 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 5-hydroxydidrovaltrate |
|---|---|
| IUPAC Name | [(1~{S},4~{a}~{R},6~{S},7~{R},7~{a}~{S})-6-acetoxy-4~{a}-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7~{a}-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate |
| COCONUT ID | CNP0240431.1 |
| InChIKey | AOLKDXFBABOMHP-ADNIJMRFSA-N |
| InChI | InChI=1S/C22H32O9/c1-12(2)6-17(24)27-9-15-10-28-20(31-18(25)7-13(3)4)19-21(15,26)8-16(30-14(5)23)22(19)11-29-22/h10,12-13,16,19-20,26H,6-9,11H2,1-5H3/t16-,19-,20-,21-,22+/m0/s1 |
| SMILES | CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]12CO2 |
Properties
| Molecular Formula | C22H32O9 |
|---|---|
| Molecular Weight | 440.49 |
| Exact Mass | 440.20463 |
| Log P (ALogP) | 1.86 |
| TPSA | 120.89 |
| H-Bond Donors / Acceptors | 1 / 9 |
| Rotatable Bonds | 8 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.34 |
| NP-likeness | 2.53 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Monoterpenoids |
| NP Class | Iridoids monoterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Monoterpenoids |
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.