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COCONUT Compound
4-[(2R,3aS,5aS,6R,7R,9aR,9bS)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one
CNP0229241.6 · C20H30O5 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | 4-[(2R,3aS,5aS,6R,7R,9aR,9bS)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one |
|---|---|
| COCONUT ID | CNP0229241.6 |
| InChIKey | QTYVPMSAPQBXMM-SAHLWMROSA-N |
| InChI | InChI=1S/C20H30O5/c1-18-7-5-16(22)19(2,11-21)14(18)4-8-20(3)15(18)10-13(25-20)12-6-9-24-17(12)23/h6,13-16,21-22H,4-5,7-11H2,1-3H3/t13-,14+,15+,16-,18-,19+,20+/m1/s1 |
| SMILES | C[C@]1(CO)[C@H]2CC[C@]3(C)O[C@@H](C4=CCOC4=O)C[C@H]3[C@]2(C)CC[C@H]1O |
Properties
| Molecular Formula | C20H30O5 |
|---|---|
| Molecular Weight | 350.46 |
| Exact Mass | 350.20932 |
| Log P (ALogP) | 2.20 |
| TPSA | 75.99 |
| H-Bond Donors / Acceptors | 2 / 5 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.75 |
| NP-likeness | 3.32 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Labdane diterpenoids |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
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.