Zerumbone oxide
CNP0368032.3 · C15H22O2 · View on COCONUT ↗
Identifiers
| Name | Zerumbone oxide |
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| IUPAC Name | (1~{R},7~{Z},11~{S})-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one |
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| COCONUT ID | CNP0368032.3 |
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| InChIKey | UXYYOHOTPOQJPD-LQQDKKABSA-N |
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| 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 |
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| SMILES | CC1=CCC[C@@]2(C)O[C@H]2CC(C)(C)/C=C\C1=O |
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Properties
| Molecular Formula | C15H22O2 |
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| Molecular Weight | 234.34 |
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| Exact Mass | 234.16198 |
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| Log P (ALogP) | 3.43 |
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| TPSA | 29.60 |
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| H-Bond Donors / Acceptors | 0 / 2 |
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| Rotatable Bonds | 0 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.60 |
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| NP-likeness | 3.14 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Sesquiterpenoids |
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| NP Class | Humulane sesquiterpenoids |
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| Chemical Superclass | Organic oxygen compounds |
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| Chemical Class | Organooxygen compounds |
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| Chemical Subclass | Carbonyl compounds |
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Reported in GR-MAPs Plants
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.
