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COCONUT Compound
(2~{S},4~{a}~{R},5~{S})-5-isopropyl-3,8-dimethyl-1,2,4~{a},5,6,7-hexahydronaphthalen-2-ol
CNP0081175.1 · C15H24O · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2~{S},4~{a}~{R},5~{S})-5-isopropyl-3,8-dimethyl-1,2,4~{a},5,6,7-hexahydronaphthalen-2-ol |
|---|---|
| COCONUT ID | CNP0081175.1 |
| InChIKey | WEDRSLQTRJEVCH-QEJZJMRPSA-N |
| InChI | InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7,9,12,14-16H,5-6,8H2,1-4H3/t12-,14-,15-/m0/s1 |
| SMILES | CC1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)C[C@@H]1O |
Properties
| Molecular Formula | C15H24O |
|---|---|
| Molecular Weight | 220.36 |
| Exact Mass | 220.18272 |
| Log P (ALogP) | 3.70 |
| 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 | 2.57 |
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
| Zingiber zerumbet | as “Zingiber zerumbet Smith” 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.