(2R)-1-(2,4-dihydroxyphenyl)-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one
CNP0563365.1 · C20H22O5 · View on COCONUT ↗
Identifiers
| Name | (2R)-1-(2,4-dihydroxyphenyl)-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one |
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| IUPAC Name | (2~{R})-1-(2,4-dihydroxyphenyl)-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one |
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| COCONUT ID | CNP0563365.1 |
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| InChIKey | WYPGIGRZEXKXIJ-LJQANCHMSA-N |
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| InChI | InChI=1S/C20H22O5/c1-12(2)3-5-14-9-13(4-8-17(14)22)10-19(24)20(25)16-7-6-15(21)11-18(16)23/h3-4,6-9,11,19,21-24H,5,10H2,1-2H3/t19-/m1/s1 |
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| SMILES | CC(C)=CCC1=CC(C[C@@H](O)C(=O)C2=CC=C(O)C=C2O)=CC=C1O |
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Properties
| Molecular Formula | C20H22O5 |
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| Molecular Weight | 342.39 |
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| Exact Mass | 342.14672 |
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| Log P (ALogP) | 3.10 |
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| TPSA | 97.99 |
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| H-Bond Donors / Acceptors | 4 / 5 |
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| Rotatable Bonds | 6 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.48 |
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| NP-likeness | 1.80 |
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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 | Phenylpropanoids and polyketides |
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| Chemical Class | Linear 1,3-diarylpropanoids |
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| Chemical Subclass | Chalcones and dihydrochalcones |
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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.
