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COCONUT Compound
zerumboneoxide
CNP0368032.2 · C15H22O2 · View on COCONUT ↗
2D Structure
Identifiers
| Name | zerumboneoxide |
|---|---|
| IUPAC Name | (1~{R},4~{E},7~{E},11~{S})-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one |
| COCONUT ID | CNP0368032.2 |
| InChIKey | UXYYOHOTPOQJPD-QNKGIFIZSA-N |
| InChI | InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6+/t13-,15+/m0/s1 |
| SMILES | C/C1=C\CC[C@@]2(C)O[C@H]2CC(C)(C)/C=C/C1=O |
Properties
| Molecular Formula | C15H22O2 |
|---|---|
| Molecular Weight | 234.34 |
| Exact Mass | 234.16198 |
| Log P (ALogP) | 3.43 |
| TPSA | 29.60 |
| H-Bond Donors / Acceptors | 0 / 2 |
| Rotatable Bonds | 0 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.60 |
| NP-likeness | 3.14 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Humulane sesquiterpenoids |
| Chemical Superclass | Organic oxygen compounds |
| Chemical Class | Organooxygen compounds |
| Chemical Subclass | Carbonyl compounds |
Reported in GR-MAPs Plants
| Zingiber zerumbet | as “Zingiber zerumbet” 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.