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COCONUT Compound
3-[2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethylidene]oxolan-2-one
CNP0582059.0 · C20H28O5 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 3-[2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethylidene]oxolan-2-one |
|---|---|
| IUPAC Name | 3-[2-[6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-2-oxo-ethylidene]tetrahydrofuran-2-one |
| COCONUT ID | CNP0582059.0 |
| InChIKey | ZSJFBGURGMRHII-UHFFFAOYSA-N |
| InChI | InChI=1S/C20H28O5/c1-12-4-5-15-19(2,8-6-16(23)20(15,3)11-21)17(12)14(22)10-13-7-9-25-18(13)24/h10,15-17,21,23H,1,4-9,11H2,2-3H3 |
| SMILES | C=C1CCC2C(C)(CO)C(O)CCC2(C)C1C(=O)C=C1CCOC1=O |
Properties
| Molecular Formula | C20H28O5 |
|---|---|
| Molecular Weight | 348.44 |
| Exact Mass | 348.19367 |
| Log P (ALogP) | 2.17 |
| TPSA | 83.83 |
| H-Bond Donors / Acceptors | 2 / 5 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.46 |
| NP-likeness | 2.69 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Labdane diterpenoids |
| Chemical Superclass | Organoheterocyclic compounds |
| Chemical Class | Lactones |
| Chemical Subclass | Gamma butyrolactones |
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.