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COCONUT Compound
(1~{S},1~{a}~{S},1~{b}~{S},5~{R},5~{a}~{R},6~{a}~{R})-1-isopropyl-5~{a}-methyl-2-methylene-1,1~{a},1~{b},3,4,5,6,6~{a}-octahydrocyclopropa[a]inden-5-ol
CNP0157742.2 · C15H24O · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (1~{S},1~{a}~{S},1~{b}~{S},5~{R},5~{a}~{R},6~{a}~{R})-1-isopropyl-5~{a}-methyl-2-methylene-1,1~{a},1~{b},3,4,5,6,6~{a}-octahydrocyclopropa[a]inden-5-ol |
|---|---|
| COCONUT ID | CNP0157742.2 |
| InChIKey | WVVFQZGQVPKOMT-YRKSKIDTSA-N |
| InChI | InChI=1S/C15H24O/c1-8(2)12-10-7-15(4)11(16)6-5-9(3)14(15)13(10)12/h8,10-14,16H,3,5-7H2,1-2,4H3/t10-,11-,12+,13+,14-,15+/m1/s1 |
| SMILES | C=C1CC[C@@H](O)[C@]2(C)C[C@@H]3[C@H](C(C)C)[C@H]3[C@@H]12 |
Properties
| Molecular Formula | C15H24O |
|---|---|
| Molecular Weight | 220.36 |
| Exact Mass | 220.18272 |
| Log P (ALogP) | 3.24 |
| TPSA | 20.23 |
| H-Bond Donors / Acceptors | 1 / 1 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.67 |
| NP-likeness | 2.92 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Copaane 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 |
|---|
References (2)
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.