Calamusin E
CNP0127396.1 · C15H22O3 · View on COCONUT ↗
Identifiers
| Name | Calamusin E |
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| IUPAC Name | (1~{R},4~{S},5~{R},10~{S})-10-hydroxy-4-isopropyl-1,8-dimethyl-spiro[4.5]dec-8-ene-3,7-dione |
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| COCONUT ID | CNP0127396.1 |
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| InChIKey | JGPJOBKNJPPDNO-KAOXEZKKSA-N |
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| InChI | InChI=1S/C15H22O3/c1-8(2)14-11(16)6-10(4)15(14)7-12(17)9(3)5-13(15)18/h5,8,10,13-14,18H,6-7H2,1-4H3/t10-,13+,14-,15+/m1/s1 |
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| SMILES | CC1=C[C@H](O)[C@]2(CC1=O)[C@H](C)CC(=O)[C@H]2C(C)C |
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Properties
| Molecular Formula | C15H22O3 |
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| Molecular Weight | 250.34 |
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| Exact Mass | 250.15689 |
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| Log P (ALogP) | 2.13 |
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| TPSA | 54.37 |
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| H-Bond Donors / Acceptors | 1 / 3 |
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| Rotatable Bonds | 1 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.78 |
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| NP-likeness | 2.85 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Sesquiterpenoids |
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| NP Class | Acorane 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.
