.beta.-Cubebene
CNP0198091.3 · C15H24 · View on COCONUT ↗
Identifiers
| Name | .beta.-Cubebene |
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| IUPAC Name | (7~{S},10~{R})-7-isopropyl-10-methyl-4-methylene-tricyclo[4.4.0.0^{1,5}]decane |
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| COCONUT ID | CNP0198091.3 |
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| InChIKey | FSRZGYRCMPZNJF-MDKBLUTQSA-N |
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| InChI | InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13?,14?,15?/m1/s1 |
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| SMILES | C=C1CCC23C1C2[C@H](C(C)C)CC[C@H]3C |
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Properties
| Molecular Formula | C15H24 |
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| Molecular Weight | 204.36 |
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| Exact Mass | 204.18780 |
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| Log P (ALogP) | 4.27 |
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| TPSA | 0.00 |
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| H-Bond Donors / Acceptors | 0 / 0 |
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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 | 0.56 |
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| NP-likeness | 3.08 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Sesquiterpenoids |
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| NP Class | Cubebane 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.
