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COCONUT Compound
(1~{R},2~{E},4~{S},7~{Z},11~{E})-4-isopropyl-1,7,11-trimethyl-cyclotetradeca-2,7,11-trien-1-ol
CNP0184069.2 · C20H34O · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (1~{R},2~{E},4~{S},7~{Z},11~{E})-4-isopropyl-1,7,11-trimethyl-cyclotetradeca-2,7,11-trien-1-ol |
|---|---|
| COCONUT ID | CNP0184069.2 |
| InChIKey | YAPXSYXFLHDPCK-TYGHPMQVSA-N |
| InChI | InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9-/t19-,20-/m1/s1 |
| SMILES | C/C1=C/CC/C(C)=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC1 |
Properties
| Molecular Formula | C20H34O |
|---|---|
| Molecular Weight | 290.49 |
| Exact Mass | 290.26097 |
| Log P (ALogP) | 5.81 |
| TPSA | 20.23 |
| H-Bond Donors / Acceptors | 1 / 1 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.60 |
| NP-likeness | 2.91 |
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
| Acorus calamus | as “Acorus calamus” in COCONUT |
|---|---|
| Artemisia annua | as “Artemisia annua L.” in COCONUT |
| Daucus carota | as “Daucus carota var. sativa” in COCONUT |
| Nepeta cataria | as “Nepeta cataria” 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.