.alpha.-Caryophylladienol
CNP0174909.3 · C15H24O · View on COCONUT ↗
Identifiers
| Name | .alpha.-Caryophylladienol |
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| IUPAC Name | (1~{S},5~{R},9~{R})-10,10-dimethyl-2,6-dimethylene-bicyclo[7.2.0]undecan-5-ol |
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| COCONUT ID | CNP0174909.3 |
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| InChIKey | CIIYOYPOMGIECX-MGPQQGTHSA-N |
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| InChI | InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-14,16H,1-2,5-9H2,3-4H3/t12-,13-,14-/m1/s1 |
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| SMILES | C=C1CC[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@H]1O |
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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) | 3.70 |
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| TPSA | 20.23 |
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| H-Bond Donors / Acceptors | 1 / 1 |
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| Rotatable Bonds | 0 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.62 |
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| NP-likeness | 3.12 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Sesquiterpenoids |
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| NP Class | Caryophyllane 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.
