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COCONUT Compound
(1~{R},4~{S},4~{a}~{R})-4-isopropyl-1-methyl-6-methylene-decalin-1,4~{a}-diol
CNP0176942.3 · C15H26O2 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (1~{R},4~{S},4~{a}~{R})-4-isopropyl-1-methyl-6-methylene-decalin-1,4~{a}-diol |
|---|---|
| COCONUT ID | CNP0176942.3 |
| InChIKey | AHNGXHRYFGQWSL-LJKOUDNXSA-N |
| InChI | InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13?,14+,15+/m0/s1 |
| SMILES | C=C1CCC2[C@](C)(O)CC[C@@H](C(C)C)[C@]2(O)C1 |
Properties
| Molecular Formula | C15H26O2 |
|---|---|
| Molecular Weight | 238.37 |
| Exact Mass | 238.19328 |
| Log P (ALogP) | 2.89 |
| TPSA | 40.46 |
| H-Bond Donors / Acceptors | 2 / 2 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.69 |
| NP-likeness | 3.26 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Cadinane sesquiterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Sesquiterpenoids |
Reported in GR-MAPs Plants
| Acorus calamus | as “Acorus calamus” 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.