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COCONUT Compound
7-Ethoxyrosmanol
CNP0265307.1 · C22H30O5 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 7-Ethoxyrosmanol |
|---|---|
| IUPAC Name | (1~{R},8~{S},9~{S},10~{S})-8-ethoxy-3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one |
| COCONUT ID | CNP0265307.1 |
| CAS | 111200-01-2 |
| InChIKey | HEUIVINVBVPWCU-WEMPKCCASA-N |
| InChI | InChI=1S/C22H30O5/c1-6-26-17-13-10-12(11(2)3)15(23)16(24)14(13)22-9-7-8-21(4,5)19(22)18(17)27-20(22)25/h10-11,17-19,23-24H,6-9H2,1-5H3/t17-,18+,19-,22-/m0/s1 |
| SMILES | CCO[C@H]1C2=CC(C(C)C)=C(O)C(O)=C2[C@@]23CCCC(C)(C)[C@@H]2[C@@H]1OC3=O |
Properties
| Molecular Formula | C22H30O5 |
|---|---|
| Molecular Weight | 374.48 |
| Exact Mass | 374.20932 |
| Log P (ALogP) | 4.30 |
| TPSA | 75.99 |
| H-Bond Donors / Acceptors | 2 / 5 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.61 |
| NP-likeness | 2.51 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Abietane diterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Terpene lactones |
Reported in GR-MAPs Plants
| Salvia officinalis | as “Salvia officinalis” in COCONUT |
|---|
References (5)
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.