(2~{R})-5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chroman-4-one
CNP0241010.2 · C20H20O5 · View on COCONUT ↗
Identifiers
| IUPAC Name | (2~{R})-5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chroman-4-one |
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| COCONUT ID | CNP0241010.2 |
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| InChIKey | CGKWSLSAYABZTL-GOSISDBHSA-N |
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| InChI | InChI=1S/C20H20O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-9,18,21-23H,4,10H2,1-2H3/t18-/m1/s1 |
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| SMILES | CC(C)=CCC1=CC([C@H]2CC(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O |
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Properties
| Molecular Formula | C20H20O5 |
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| Molecular Weight | 340.38 |
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| Exact Mass | 340.13107 |
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| Log P (ALogP) | 4.02 |
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| TPSA | 86.99 |
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| H-Bond Donors / Acceptors | 3 / 5 |
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| Rotatable Bonds | 3 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.73 |
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| NP-likeness | 2.17 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Isoflavonoids |
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| NP Class | Flavanones |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | Flavonoids |
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| Chemical Subclass | Flavans |
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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.
