(2~{S})-2-(2,3-dimethoxyphenyl)-5,7-dimethoxy-chroman-4-one
CNP0115632.1 · C19H20O6 · View on COCONUT ↗
Identifiers
| IUPAC Name | (2~{S})-2-(2,3-dimethoxyphenyl)-5,7-dimethoxy-chroman-4-one |
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| COCONUT ID | CNP0115632.1 |
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| InChIKey | LISGXNMNBMLGFM-HNNXBMFYSA-N |
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| InChI | InChI=1S/C19H20O6/c1-21-11-8-16(23-3)18-13(20)10-15(25-17(18)9-11)12-6-5-7-14(22-2)19(12)24-4/h5-9,15H,10H2,1-4H3/t15-/m0/s1 |
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| SMILES | COC1=CC(OC)=C2C(=O)C[C@@H](C3=CC=CC(OC)=C3OC)OC2=C1 |
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Properties
| Molecular Formula | C19H20O6 |
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| Molecular Weight | 344.36 |
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| Exact Mass | 344.12599 |
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| Log P (ALogP) | 3.43 |
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| TPSA | 63.22 |
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| H-Bond Donors / Acceptors | 0 / 6 |
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| Rotatable Bonds | 5 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.83 |
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| NP-likeness | 1.01 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Flavonoids |
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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 | O-methylated flavonoids |
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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.
