Neoisoliquiritin
CNP0266608.3 · C21H22O9 · View on COCONUT ↗
Identifiers
| Name | Neoisoliquiritin |
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| IUPAC Name | (~{E})-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one |
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| COCONUT ID | CNP0266608.3 |
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| InChIKey | XQWFHGOIUZFQPJ-XETXNTDKSA-N |
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| InChI | InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19-,20-,21-/m1/s1 |
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| SMILES | O=C(/C=C/C1=CC=C(O)C=C1)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1O |
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Properties
| Molecular Formula | C21H22O9 |
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| Molecular Weight | 418.40 |
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| Exact Mass | 418.12638 |
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| Log P (ALogP) | 0.17 |
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| TPSA | 156.91 |
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| H-Bond Donors / Acceptors | 6 / 9 |
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| Rotatable Bonds | 6 |
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| Lipinski's Rule of 5 Violations | 1 |
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| QED Drug-likeness | 0.28 |
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| NP-likeness | 1.50 |
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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 | Flavonoids |
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| Chemical Subclass | Flavonoid glycosides |
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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.
