6-acetoxy-5,7-dimethoxycoumarin
CNP0131687.0 · C13H12O6 · View on COCONUT ↗
Identifiers
| Name | 6-acetoxy-5,7-dimethoxycoumarin |
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| IUPAC Name | (5,7-dimethoxy-2-oxo-chromen-6-yl) acetate |
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| COCONUT ID | CNP0131687.0 |
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| InChIKey | MOGCFJVVQICJPA-UHFFFAOYSA-N |
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| InChI | InChI=1S/C13H12O6/c1-7(14)18-13-10(16-2)6-9-8(12(13)17-3)4-5-11(15)19-9/h4-6H,1-3H3 |
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| SMILES | COC1=CC2=C(C=CC(=O)O2)C(OC)=C1OC(C)=O |
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Properties
| Molecular Formula | C13H12O6 |
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| Molecular Weight | 264.23 |
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| Exact Mass | 264.06339 |
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| Log P (ALogP) | 1.74 |
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| TPSA | 74.97 |
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| H-Bond Donors / Acceptors | 0 / 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 | 0.48 |
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| NP-likeness | 1.00 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Coumarins |
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| NP Class | Simple coumarins |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | Coumarins and derivatives |
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| Chemical Subclass | Coumarins and derivatives |
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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.
