CINERIN I
CNP0252689.1 · C20H28O3 · View on COCONUT ↗
Identifiers
| Name | CINERIN I |
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| IUPAC Name | cis-[(1~{S})-3-[(~{Z})-but-2-enyl]-2-methyl-4-oxo-cyclopent-2-en-1-yl] (1~{R},3~{R})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate |
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| COCONUT ID | CNP0252689.1 |
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| CAS | 25402-06-6, 97-12-1 |
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| InChIKey | FMTFEIJHMMQUJI-DFKXKMKHSA-N |
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| InChI | InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-/t15-,17+,18+/m1/s1 |
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| SMILES | C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O |
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Properties
| Molecular Formula | C20H28O3 |
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| Molecular Weight | 316.44 |
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| Exact Mass | 316.20384 |
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| Log P (ALogP) | 4.39 |
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| TPSA | 43.37 |
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| H-Bond Donors / Acceptors | 0 / 3 |
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| Rotatable Bonds | 5 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.56 |
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| NP-likeness | 2.09 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Monoterpenoids |
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| NP Class | Irregular monoterpenoids |
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| Chemical Superclass | Lipids and lipid-like molecules |
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| Chemical Class | Prenol lipids |
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| Chemical Subclass | Monoterpenoids |
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Reported in GR-MAPs Plants
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.
