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COCONUT Compound
(1S,3E,7E,11E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-3,7,11-trien-1-ol
CNP0196857.5 · C20H34O · View on COCONUT ↗
2D Structure
Identifiers
| Name | (1S,3E,7E,11E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-3,7,11-trien-1-ol |
|---|---|
| IUPAC Name | (1~{S},3~{E},7~{E},11~{E})-1-isopropyl-4,8,12-trimethyl-cyclotetradeca-3,7,11-trien-1-ol |
| COCONUT ID | CNP0196857.5 |
| CAS | 67814-27-1 |
| InChIKey | ZVWXZFYWLABNOW-UYSOGGTPSA-N |
| InChI | InChI=1S/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12+,19-11+/t20-/m1/s1 |
| SMILES | C/C1=C\CC/C(C)=C/C[C@](O)(C(C)C)CC/C(C)=C/CC1 |
Properties
| Molecular Formula | C20H34O |
|---|---|
| Molecular Weight | 290.49 |
| Exact Mass | 290.26097 |
| Log P (ALogP) | 5.96 |
| TPSA | 20.23 |
| H-Bond Donors / Acceptors | 1 / 1 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.59 |
| NP-likeness | 2.03 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Cembrane diterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Diterpenoids |
Reported in GR-MAPs Plants
| Boswellia serrata | as “Boswellia serrata” in COCONUT |
|---|
References (1)
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.