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COCONUT Compound
(1~{a}~{R},3~{S},7~{R},7~{a}~{R},7~{b}~{S})-3-hydroxy-1,1,7,7~{a}-tetramethyl-1~{a},2,3,6,7,7~{b}-hexahydrocyclopropa[a]naphthalen-5-one
CNP0273468.3 · C15H22O2 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (1~{a}~{R},3~{S},7~{R},7~{a}~{R},7~{b}~{S})-3-hydroxy-1,1,7,7~{a}-tetramethyl-1~{a},2,3,6,7,7~{b}-hexahydrocyclopropa[a]naphthalen-5-one |
|---|---|
| COCONUT ID | CNP0273468.3 |
| InChIKey | ALMYSFNKELLWOO-SKAUILTLSA-N |
| InChI | InChI=1S/C15H22O2/c1-8-5-9(16)6-10-12(17)7-11-13(14(11,2)3)15(8,10)4/h6,8,11-13,17H,5,7H2,1-4H3/t8-,11-,12+,13+,15+/m1/s1 |
| SMILES | C[C@@H]1CC(=O)C=C2[C@@H](O)C[C@@H]3[C@@H](C3(C)C)[C@]21C |
Properties
| Molecular Formula | C15H22O2 |
|---|---|
| Molecular Weight | 234.34 |
| Exact Mass | 234.16198 |
| Log P (ALogP) | 2.56 |
| TPSA | 37.30 |
| H-Bond Donors / Acceptors | 1 / 2 |
| Rotatable Bonds | 0 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.70 |
| NP-likeness | 3.36 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Aristolane 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.