Licochalcone E
CNP0295919.1 · C21H22O4 · View on COCONUT ↗
Identifiers
| Name | Licochalcone E |
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| IUPAC Name | (~{E})-3-[5-[(1~{S})-1,2-dimethylallyl]-4-hydroxy-2-methoxy-phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one |
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| COCONUT ID | CNP0295919.1 |
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| CAS | 864232-34-8 |
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| InChIKey | SWPKMTGYQGHLJS-RNVIBTMRSA-N |
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| InChI | InChI=1S/C21H22O4/c1-13(2)14(3)18-11-16(21(25-4)12-20(18)24)7-10-19(23)15-5-8-17(22)9-6-15/h5-12,14,22,24H,1H2,2-4H3/b10-7+/t14-/m0/s1 |
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| SMILES | C=C(C)[C@H](C)C1=CC(/C=C/C(=O)C2=CC=C(O)C=C2)=C(OC)C=C1O |
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Properties
| Molecular Formula | C21H22O4 |
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| Molecular Weight | 338.40 |
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| Exact Mass | 338.15181 |
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| Log P (ALogP) | 4.68 |
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| TPSA | 66.76 |
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| H-Bond Donors / Acceptors | 2 / 4 |
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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 | 0.46 |
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| NP-likeness | 0.96 |
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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 | Cinnamylphenols |
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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.
