(S,Z)-alpha-bisabolene
CNP0266750.3 · C15H24 · View on COCONUT ↗
Identifiers
| Name | (S,Z)-alpha-bisabolene |
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| IUPAC Name | (4~{S})-4-[(1~{Z})-1,5-dimethylhexa-1,4-dienyl]-1-methyl-cyclohexene |
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| COCONUT ID | CNP0266750.3 |
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| CAS | 58845-44-6 |
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| InChIKey | YHBUQBJHSRGZNF-XIEDVDOYSA-N |
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| InChI | InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-/t15-/m1/s1 |
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| SMILES | CC(C)=CC/C=C(/C)[C@@H]1CC=C(C)CC1 |
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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) | 5.04 |
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| TPSA | 0.00 |
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| H-Bond Donors / Acceptors | 0 / 0 |
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| Rotatable Bonds | 3 |
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| Lipinski's Rule of 5 Violations | 1 |
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| QED Drug-likeness | 0.57 |
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| NP-likeness | 2.65 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Sesquiterpenoids |
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| NP Class | Bisabolane 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.
