CNP0243212.3
CNP0243212.3 · C12H14O3 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0243212.3 |
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| InChIKey | ZCTBULGQERTBEG-YWEYNIOJSA-N |
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| InChI | InChI=1S/C12H14O3/c1-2-3-4-8-7-5-6-9-11(14-9)10(7)12(13)15-8/h4,9,11H,2-3,5-6H2,1H3/b8-4- |
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| SMILES | CCC/C=C1\OC(=O)C2=C1CCC1OC21 |
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Properties
| Molecular Formula | C12H14O3 |
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| Molecular Weight | 206.24 |
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| Exact Mass | 206.09429 |
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| Log P (ALogP) | 2.08 |
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| TPSA | 38.83 |
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| H-Bond Donors / Acceptors | 0 / 3 |
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| Rotatable Bonds | 2 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.51 |
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| NP-likeness | 3.36 |
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Classification
| NP Pathway | Polyketides |
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| NP Superclass | Cyclic polyketides |
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| NP Class | Phthalide derivatives |
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| Chemical Superclass | |
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| Chemical Class | |
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| Chemical Subclass | |
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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.
