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COCONUT Compound
(6R)-3,5,6-trihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CNP0320282.2 · C21H30O5 · View on COCONUT ↗
2D Structure
Identifiers
| Name | (6R)-3,5,6-trihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
|---|---|
| IUPAC Name | (6~{R})-3,5,6-trihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| COCONUT ID | CNP0320282.2 |
| InChIKey | VZMXLSLKOHIKTQ-NRFANRHFSA-N |
| InChI | InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23,25-26H,8,10-11H2,1-6H3/t21-/m0/s1 |
| SMILES | CC(C)=CCC1=C(O)C(C(=O)CC(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O |
Properties
| Molecular Formula | C21H30O5 |
|---|---|
| Molecular Weight | 362.47 |
| Exact Mass | 362.20932 |
| Log P (ALogP) | 4.25 |
| TPSA | 94.83 |
| H-Bond Donors / Acceptors | 3 / 5 |
| Rotatable Bonds | 7 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.59 |
| NP-likeness | 2.20 |
Classification
| NP Pathway | Polyketides |
|---|---|
| NP Superclass | Meroterpenoids |
| NP Class | Polyprenylated cyclic polyketides (Hop meroterpenoids) |
| Chemical Superclass | Organic oxygen compounds |
| Chemical Class | Organooxygen compounds |
| Chemical Subclass | Carbonyl compounds |
Reported in GR-MAPs Plants
| Daucus carota | as “Daucus Carota” in COCONUT |
|---|
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.