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COCONUT Compound
4-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CNP0194307.1 · C20H28O4 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 4-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one |
|---|---|
| IUPAC Name | 4-[2-[(1~{R},4~{a}~{S},5~{R},8~{a}~{S})-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-6-oxo-decalin-1-yl]ethyl]-2~{H}-furan-5-one |
| COCONUT ID | CNP0194307.1 |
| InChIKey | ROPZFDGMJDAXOR-LPWQTFTOSA-N |
| InChI | InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-16,21H,1,4-8,10-12H2,2-3H3/t15-,16+,19+,20+/m1/s1 |
| SMILES | C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O |
Properties
| Molecular Formula | C20H28O4 |
|---|---|
| Molecular Weight | 332.44 |
| Exact Mass | 332.19876 |
| Log P (ALogP) | 3.20 |
| TPSA | 63.60 |
| H-Bond Donors / Acceptors | 1 / 4 |
| Rotatable Bonds | 4 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.63 |
| NP-likeness | 3.88 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Labdane diterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Terpene lactones |
Reported in GR-MAPs Plants
| Andrographis paniculata | as “Andrographis paniculata” 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.