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COCONUT Compound
Sesquithuriferol
CNP0336398.2 · C15H26O · View on COCONUT ↗
2D Structure
Identifiers
| Name | Sesquithuriferol |
|---|---|
| IUPAC Name | (1~{R},2~{R},7~{R},8~{S})-2,6,6,8-tetramethyltricyclo[6.2.1.0^{1,5}]undecan-7-ol |
| COCONUT ID | CNP0336398.2 |
| InChIKey | UQKRCCOELQIGCU-GMRBNDCZSA-N |
| InChI | InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12(16)14(4)7-8-15(10,11)9-14/h10-12,16H,5-9H2,1-4H3/t10-,11?,12+,14+,15-/m1/s1 |
| SMILES | C[C@@H]1CCC2C(C)(C)[C@H](O)[C@@]3(C)CC[C@]21C3 |
Properties
| Molecular Formula | C15H26O |
|---|---|
| Molecular Weight | 222.37 |
| Exact Mass | 222.19837 |
| Log P (ALogP) | 3.61 |
| TPSA | 20.23 |
| H-Bond Donors / Acceptors | 1 / 1 |
| Rotatable Bonds | 0 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.66 |
| NP-likeness | 2.85 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Clovane sesquiterpenoids |
| Chemical Superclass | Organic oxygen compounds |
| Chemical Class | Organooxygen compounds |
| Chemical Subclass | Alcohols and polyols |
Reported in GR-MAPs Plants
| Daucus carota | as “Daucus carota” 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.