CNP0238965.1
CNP0238965.1 · C11H12O2 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0238965.1 |
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| InChIKey | KBEBGUQPQBELIU-HJWRWDBZSA-N |
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| InChI | InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8- |
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| SMILES | CCOC(=O)/C=C\C1=CC=CC=C1 |
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Properties
| Molecular Formula | C11H12O2 |
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| Molecular Weight | 176.22 |
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| Exact Mass | 176.08373 |
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| Log P (ALogP) | 2.26 |
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| TPSA | 26.30 |
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| H-Bond Donors / Acceptors | 0 / 2 |
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| Rotatable Bonds | 3 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.52 |
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| NP-likeness | 0.08 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Phenylpropanoids (C6-C3) |
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| NP Class | Cinnamic acids and 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.
