CNP0167313.1
CNP0167313.1 · C18H14O3 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0167313.1 |
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| InChIKey | KEJNXXMRDHDOCO-VQHVLOKHSA-N |
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| InChI | InChI=1S/C18H14O3/c1-20-18-14(8-10-17-15(18)11-12-21-17)16(19)9-7-13-5-3-2-4-6-13/h2-12H,1H3/b9-7+ |
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| SMILES | COC1=C(C(=O)/C=C/C2=CC=CC=C2)C=CC2=C1C=CO2 |
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Properties
| Molecular Formula | C18H14O3 |
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| Molecular Weight | 278.31 |
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| Exact Mass | 278.09429 |
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| Log P (ALogP) | 4.34 |
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| TPSA | 39.44 |
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| H-Bond Donors / Acceptors | 0 / 3 |
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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 | 0.53 |
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| NP-likeness | 0.59 |
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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.
