×
![]()
COCONUT Compound
(4~{R})-3,5,5-trimethyl-4-[(~{E},3~{R})-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CNP0289995.7 · C19H30O7 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (4~{R})-3,5,5-trimethyl-4-[(~{E},3~{R})-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one |
|---|---|
| COCONUT ID | CNP0289995.7 |
| InChIKey | SZOPSAFLRCYJCX-GNFAMUSMSA-N |
| InChI | InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+/t11-,13+,14-,15+,16+,17-,18-/m1/s1 |
| SMILES | CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O |
Properties
| Molecular Formula | C19H30O7 |
|---|---|
| Molecular Weight | 370.44 |
| Exact Mass | 370.19915 |
| Log P (ALogP) | 0.31 |
| TPSA | 116.45 |
| H-Bond Donors / Acceptors | 4 / 7 |
| Rotatable Bonds | 5 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.51 |
| NP-likeness | 2.50 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Apocarotenoids |
| NP Class | Megastigmanes |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Fatty Acyls |
| Chemical Subclass | Fatty acyl glycosides |
Reported in GR-MAPs Plants
| Salvia officinalis | as “Salvia officinalis” in COCONUT |
|---|
References (3)
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.