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COCONUT Compound
(2~{R})-2,5,7,8-tetramethyl-2-[(3~{Z},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol
CNP0178257.2 · C29H44O2 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2~{R})-2,5,7,8-tetramethyl-2-[(3~{Z},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol |
|---|---|
| COCONUT ID | CNP0178257.2 |
| InChIKey | RZFHLOLGZPDCHJ-MXTWWLCESA-N |
| InChI | InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16-/t29-/m1/s1 |
| SMILES | CC(C)=CCC/C(C)=C/CC/C(C)=C\CC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1 |
Properties
| Molecular Formula | C29H44O2 |
|---|---|
| Molecular Weight | 424.67 |
| Exact Mass | 424.33413 |
| Log P (ALogP) | 8.60 |
| TPSA | 29.46 |
| H-Bond Donors / Acceptors | 1 / 2 |
| Rotatable Bonds | 9 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.40 |
| NP-likeness | 2.04 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Meroterpenoids |
| NP Class | Prenyl quinone meroterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Quinone and hydroquinone lipids |
Reported in GR-MAPs Plants
| Nicotiana tabacum | as “Nicotiana tabacum L.” in COCONUT |
|---|---|
| Foeniculum vulgare | as “Foeniculum vulgare L.” in COCONUT |
| Rosmarinus officinalis | as “Rosmarinus officinalis L.” in COCONUT |
| Oryza sativa | as “Oryza sativa L.” 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.