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COCONUT Compound
4-[2-[(1~{R},4~{R},4~{a}~{R},8~{a}~{S})-4-hydroxy-8~{a}-methyl-2,5-dimethylene-3,4,4~{a},8-tetrahydro-1~{H}-naphthalen-1-yl]ethyl]-2~{H}-furan-5-one
CNP0087502.1 · C19H24O3 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | 4-[2-[(1~{R},4~{R},4~{a}~{R},8~{a}~{S})-4-hydroxy-8~{a}-methyl-2,5-dimethylene-3,4,4~{a},8-tetrahydro-1~{H}-naphthalen-1-yl]ethyl]-2~{H}-furan-5-one |
|---|---|
| COCONUT ID | CNP0087502.1 |
| InChIKey | FYKPJEAJLMQUNZ-VXNCWWDNSA-N |
| InChI | InChI=1S/C19H24O3/c1-12-5-4-9-19(3)15(13(2)11-16(20)17(12)19)7-6-14-8-10-22-18(14)21/h4-5,8,15-17,20H,1-2,6-7,9-11H2,3H3/t15-,16-,17+,19+/m1/s1 |
| SMILES | C=C1C[C@@H](O)[C@@H]2C(=C)C=CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O |
Properties
| Molecular Formula | C19H24O3 |
|---|---|
| Molecular Weight | 300.40 |
| Exact Mass | 300.17254 |
| Log P (ALogP) | 3.33 |
| TPSA | 46.53 |
| H-Bond Donors / Acceptors | 1 / 3 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.64 |
| NP-likeness | 3.91 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | |
| 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 |
|---|
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.