epiacoronene
CNP0161955.2 · C15H22O2 · View on COCONUT ↗
Identifiers
| Name | epiacoronene |
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| IUPAC Name | (1~{S},4~{S},5~{S})-4-isopropyl-1,8-dimethyl-spiro[4.5]dec-7-ene-3,9-dione |
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| COCONUT ID | CNP0161955.2 |
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| InChIKey | SXHQJMKFQDMBIW-GLQYFDAESA-N |
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| InChI | InChI=1S/C15H22O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h5,9,11,14H,6-8H2,1-4H3/t11-,14+,15-/m0/s1 |
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| SMILES | CC1=CC[C@]2(CC1=O)[C@@H](C)CC(=O)[C@H]2C(C)C |
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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) | 3.16 |
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| TPSA | 34.14 |
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| H-Bond Donors / Acceptors | 0 / 2 |
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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 | 0.70 |
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| NP-likeness | 2.82 |
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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.
