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COCONUT Compound
57605-80-8
CNP0120060.7 · C20H34O2 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 57605-80-8 |
|---|---|
| IUPAC Name | (1~{S},3~{R},4~{Z},8~{Z},12~{S},13~{Z})-12-isopropyl-1,5,9-trimethyl-cyclotetradeca-4,8,13-triene-1,3-diol |
| COCONUT ID | CNP0120060.7 |
| InChIKey | RIVKDDXPCFBMOV-KPKOZXNESA-N |
| InChI | InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11-,16-7-,17-13-/t18-,19+,20-/m1/s1 |
| SMILES | C/C1=C/[C@H](O)C[C@](C)(O)/C=C\[C@H](C(C)C)CC/C(C)=C\CC1 |
Properties
| Molecular Formula | C20H34O2 |
|---|---|
| Molecular Weight | 306.49 |
| Exact Mass | 306.25588 |
| Log P (ALogP) | 4.78 |
| TPSA | 40.46 |
| H-Bond Donors / Acceptors | 2 / 2 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.68 |
| NP-likeness | 3.33 |
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
| Nicotiana tabacum | as “Nicotiana Tabacum” in COCONUT |
|---|
References (2)
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.