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COCONUT Compound
4-[(1~{R})-2-[(1~{R},4~{a}~{S},5~{R},6~{R},8~{a}~{S})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-1-methoxy-ethyl]-2~{H}-furan-5-one
CNP0206897.4 · C21H32O5 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | 4-[(1~{R})-2-[(1~{R},4~{a}~{S},5~{R},6~{R},8~{a}~{S})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-1-methoxy-ethyl]-2~{H}-furan-5-one |
|---|---|
| COCONUT ID | CNP0206897.4 |
| InChIKey | SJKRRZPXYGTAGA-ORJOSYTKSA-N |
| InChI | InChI=1S/C21H32O5/c1-13-5-6-17-20(2,9-7-18(23)21(17,3)12-22)15(13)11-16(25-4)14-8-10-26-19(14)24/h8,15-18,22-23H,1,5-7,9-12H2,2-4H3/t15-,16-,17+,18-,20+,21+/m1/s1 |
| SMILES | C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@@H](OC)C1=CCOC1=O |
Properties
| Molecular Formula | C21H32O5 |
|---|---|
| Molecular Weight | 364.48 |
| Exact Mass | 364.22497 |
| Log P (ALogP) | 2.62 |
| TPSA | 75.99 |
| H-Bond Donors / Acceptors | 2 / 5 |
| Rotatable Bonds | 5 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.58 |
| NP-likeness | 3.18 |
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 (1)
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.