CNP0404663.1
CNP0404663.1 · C16H14O5 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0404663.1 |
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| InChIKey | BYSMNFVBLGSCSW-XBXARRHUSA-N |
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| InChI | InChI=1S/C16H14O5/c1-21-11-5-2-10(3-6-11)4-8-13(17)12-7-9-14(18)16(20)15(12)19/h2-9,18-20H,1H3/b8-4+ |
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| SMILES | COC1=CC=C(/C=C/C(=O)C2=CC=C(O)C(O)=C2O)C=C1 |
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Properties
| Molecular Formula | C16H14O5 |
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| Molecular Weight | 286.28 |
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| Exact Mass | 286.08412 |
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| Log P (ALogP) | 2.71 |
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| TPSA | 86.99 |
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| H-Bond Donors / Acceptors | 3 / 5 |
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| Rotatable Bonds | 4 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.46 |
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| NP-likeness | 0.64 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Flavonoids |
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| NP Class | Chalcones |
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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.
