(3~{R})-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one
CNP0112274.1 · C20H20O6 · View on COCONUT ↗
Identifiers
| IUPAC Name | (3~{R})-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one |
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| COCONUT ID | CNP0112274.1 |
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| InChIKey | MERHMOCEIBOOMA-AWEZNQCLSA-N |
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| InChI | InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3/t14-/m0/s1 |
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| SMILES | CC(C)=CCC1=C(O)C=C(O)C2=C1OC[C@@H](C1=CC=C(O)C=C1O)C2=O |
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Properties
| Molecular Formula | C20H20O6 |
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| Molecular Weight | 356.37 |
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| Exact Mass | 356.12599 |
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| Log P (ALogP) | 3.38 |
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| TPSA | 107.22 |
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| H-Bond Donors / Acceptors | 4 / 6 |
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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 | 0.63 |
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| NP-likeness | 2.41 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Isoflavonoids |
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| NP Class | Isoflavanones |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | Isoflavonoids |
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| Chemical Subclass | Isoflavans |
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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.
