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COCONUT Compound
(1~{S},7~{S},9~{R})-7-hydroxy-6,10,10-trimethyl-2-methylene-bicyclo[7.2.0]undec-5-en-3-one
CNP0491670.1 · C15H22O2 · View on COCONUT ↗
2D Structure
Identifiers
| Name | (1~{S},7~{S},9~{R})-7-hydroxy-6,10,10-trimethyl-2-methylene-bicyclo[7.2.0]undec-5-en-3-one |
|---|---|
| IUPAC Name | (1~{S},7~{S},9~{R})-7-hydroxy-6,10,10-trimethyl-2-methylene-bicyclo[7.2.0]undec-5-en-3-one |
| COCONUT ID | CNP0491670.1 |
| InChIKey | XAKUQKAOIGSFHQ-BZPMIXESSA-N |
| InChI | InChI=1S/C15H22O2/c1-9-5-6-13(16)10(2)11-8-15(3,4)12(11)7-14(9)17/h5,11-12,14,17H,2,6-8H2,1,3-4H3/t11-,12-,14+/m1/s1 |
| SMILES | C=C1C(=O)CC=C(C)[C@@H](O)C[C@@H]2[C@@H]1CC2(C)C |
Properties
| Molecular Formula | C15H22O2 |
|---|---|
| Molecular Weight | 234.34 |
| Exact Mass | 234.16198 |
| Log P (ALogP) | 2.88 |
| TPSA | 37.30 |
| H-Bond Donors / Acceptors | 1 / 2 |
| Rotatable Bonds | 0 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.52 |
| NP-likeness | 3.02 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Caryophyllane sesquiterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Sesquiterpenoids |
Reported in GR-MAPs Plants
| Syringa pinnatifolia | as “Syringa pinnatifolia” 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.