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COCONUT Compound
1,7-di-epi-.beta.-Cedrene
CNP0271527.1 · C15H24 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 1,7-di-epi-.beta.-Cedrene |
|---|---|
| IUPAC Name | (1~{R},2~{R},5~{R},7~{S})-2,6,6-trimethyl-8-methylene-tricyclo[5.3.1.0^{1,5}]undecane |
| COCONUT ID | CNP0271527.1 |
| InChIKey | DYLPEFGBWGEFBB-QVHKTLOISA-N |
| InChI | InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,15-/m1/s1 |
| SMILES | C=C1CC[C@]23C[C@@H]1C(C)(C)[C@H]2CC[C@H]3C |
Properties
| Molecular Formula | C15H24 |
|---|---|
| Molecular Weight | 204.36 |
| Exact Mass | 204.18780 |
| Log P (ALogP) | 4.42 |
| TPSA | 0.00 |
| H-Bond Donors / Acceptors | 0 / 0 |
| Rotatable Bonds | 0 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.51 |
| NP-likeness | 3.60 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Cedrane and Isocedrane sesquiterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Sesquiterpenoids |
Reported in GR-MAPs Plants
| Acorus calamus | as “Acorus calamus” 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.