(2~{R},4~{a}~{R},8~{a}~{S})-2-isopropyl-4~{a}-methyl-8-methylene-decalin-1-one
CNP0157294.4 · C15H24O · View on COCONUT ↗
Identifiers
| IUPAC Name | (2~{R},4~{a}~{R},8~{a}~{S})-2-isopropyl-4~{a}-methyl-8-methylene-decalin-1-one |
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| COCONUT ID | CNP0157294.4 |
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| InChIKey | TYQALBNCJWAILN-UMVBOHGHSA-N |
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| InChI | InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13-,15-/m1/s1 |
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| SMILES | C=C1CCC[C@]2(C)CC[C@H](C(C)C)C(=O)[C@@H]12 |
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Properties
| Molecular Formula | C15H24O |
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| Molecular Weight | 220.36 |
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| Exact Mass | 220.18272 |
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| Log P (ALogP) | 3.98 |
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| TPSA | 17.07 |
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| H-Bond Donors / Acceptors | 0 / 1 |
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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 | 0.61 |
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| NP-likeness | 2.55 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Sesquiterpenoids |
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| NP Class | Eudesmane sesquiterpenoids |
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| Chemical Superclass | Lipids and lipid-like molecules |
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| Chemical Class | Prenol lipids |
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| Chemical Subclass | Sesquiterpenoids |
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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.
