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COCONUT Compound
.beta.-Sesquiphellandrene
CNP0176634.5 · C15H24 · View on COCONUT ↗
2D Structure
Identifiers
| Name | .beta.-Sesquiphellandrene |
|---|---|
| IUPAC Name | (3~{S})-3-(1,5-dimethylhex-4-enyl)-6-methylene-cyclohexene |
| COCONUT ID | CNP0176634.5 |
| InChIKey | PHWISBHSBNDZDX-LOACHALJSA-N |
| InChI | InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14?,15-/m0/s1 |
| SMILES | C=C1C=C[C@H](C(C)CCC=C(C)C)CC1 |
Properties
| Molecular Formula | C15H24 |
|---|---|
| Molecular Weight | 204.36 |
| Exact Mass | 204.18780 |
| Log P (ALogP) | 4.89 |
| TPSA | 0.00 |
| H-Bond Donors / Acceptors | 0 / 0 |
| Rotatable Bonds | 4 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.57 |
| NP-likeness | 3.48 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Bisabolane sesquiterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Sesquiterpenoids |
Reported in GR-MAPs Plants
| Daucus carota | as “Daucus carota” in COCONUT |
|---|
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.