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COCONUT Compound
(1~{S},2~{R},3~{R},9~{S},12~{S})-12-hydroxy-2,3,11,11-tetramethyl-10-oxatricyclo[7.2.1.0^{2,7}]dodec-6-en-8-one
CNP0155741.1 · C15H22O3 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (1~{S},2~{R},3~{R},9~{S},12~{S})-12-hydroxy-2,3,11,11-tetramethyl-10-oxatricyclo[7.2.1.0^{2,7}]dodec-6-en-8-one |
|---|---|
| COCONUT ID | CNP0155741.1 |
| InChIKey | FHEZONATBQHEDB-XANOUDBCSA-N |
| InChI | InChI=1S/C15H22O3/c1-8-6-5-7-9-10(16)12-11(17)13(15(8,9)4)14(2,3)18-12/h7-8,11-13,17H,5-6H2,1-4H3/t8-,11-,12-,13+,15+/m1/s1 |
| SMILES | C[C@@H]1CCC=C2C(=O)[C@H]3OC(C)(C)[C@H]([C@@H]3O)[C@]21C |
Properties
| Molecular Formula | C15H22O3 |
|---|---|
| Molecular Weight | 250.34 |
| Exact Mass | 250.15689 |
| Log P (ALogP) | 2.09 |
| TPSA | 46.53 |
| H-Bond Donors / Acceptors | 1 / 3 |
| Rotatable Bonds | 0 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.72 |
| NP-likeness | 3.20 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Nardosinane sesquiterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Sesquiterpenoids |
Reported in GR-MAPs Plants
| Valeriana jatamansi | as “Valeriana jatamansi” 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.