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COCONUT Compound
CINERIN II
CNP0253405.1 · C21H28O5 · View on COCONUT ↗
2D Structure
Identifiers
| Name | CINERIN II |
|---|---|
| IUPAC Name | cis-[(1~{S})-3-[(~{Z})-but-2-enyl]-2-methyl-4-oxo-cyclopent-2-en-1-yl] (1~{R},3~{R})-3-[(~{E})-3-methoxy-2-methyl-3-oxo-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate |
| COCONUT ID | CNP0253405.1 |
| CAS | 121-20-0 |
| InChIKey | SHCRDCOTRILILT-WOBDGSLYSA-N |
| InChI | InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1 |
| SMILES | C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O |
Properties
| Molecular Formula | C21H28O5 |
|---|---|
| Molecular Weight | 360.45 |
| Exact Mass | 360.19367 |
| Log P (ALogP) | 3.55 |
| TPSA | 69.67 |
| H-Bond Donors / Acceptors | 0 / 5 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.41 |
| NP-likeness | 2.14 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Monoterpenoids |
| NP Class | Irregular monoterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Monoterpenoids |
Reported in GR-MAPs Plants
| Tanacetum cinerariifolium | as “Tanacetum cinerariifolium (Trevir.) Sch. Bip.” in COCONUT |
|---|
References (3)
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.