cis-.alpha.-Bergamotene
CNP0180359.4 · C15H24 · View on COCONUT ↗
Identifiers
| Name | cis-.alpha.-Bergamotene |
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| IUPAC Name | (1~{S},5~{S})-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene |
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| COCONUT ID | CNP0180359.4 |
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| InChIKey | YMBFCQPIMVLNIU-ZYOSVBKOSA-N |
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| InChI | InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15?/m0/s1 |
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| SMILES | CC(C)=CCCC1(C)[C@H]2CC=C(C)[C@@H]1C2 |
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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) | 4.73 |
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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 | 0 |
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| QED Drug-likeness | 0.58 |
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| NP-likeness | 3.39 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Sesquiterpenoids |
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| NP Class | Bergamotane 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 | Monoterpenoids |
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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.
