trans-Sesquisabinene hydrate
CNP0195744.2 · C15H26O · View on COCONUT ↗
Identifiers
| Name | trans-Sesquisabinene hydrate |
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| IUPAC Name | (2~{S},5~{S})-5-(1,5-dimethylhex-4-enyl)-2-methyl-bicyclo[3.1.0]hexan-2-ol |
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| COCONUT ID | CNP0195744.2 |
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| InChIKey | IRDFGGRWKUKANK-WUCCLRPBSA-N |
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| InChI | InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13?,14-,15-/m0/s1 |
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| SMILES | CC(C)=CCCC(C)[C@@]12CC[C@](C)(O)C1C2 |
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Properties
| Molecular Formula | C15H26O |
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| Molecular Weight | 222.37 |
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| Exact Mass | 222.19837 |
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| Log P (ALogP) | 3.92 |
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| TPSA | 20.23 |
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| H-Bond Donors / Acceptors | 1 / 1 |
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| Rotatable Bonds | 4 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.71 |
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| NP-likeness | 3.13 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Sesquiterpenoids |
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| NP Class | Cyclobisabolane 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.
