Squamatic acid
CNP0267159.0 · C19H18O9 · View on COCONUT ↗
Identifiers
| Name | Squamatic acid |
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| IUPAC Name | 4-(3-carboxy-2-hydroxy-4-methoxy-6-methyl-benzoyl)oxy-2-hydroxy-3,6-dimethyl-benzoic acid |
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| COCONUT ID | CNP0267159.0 |
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| InChIKey | WCWYEXBIRSSVGF-UHFFFAOYSA-N |
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| InChI | InChI=1S/C19H18O9/c1-7-5-10(9(3)15(20)12(7)17(22)23)28-19(26)13-8(2)6-11(27-4)14(16(13)21)18(24)25/h5-6,20-21H,1-4H3,(H,22,23)(H,24,25) |
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| SMILES | COC1=CC(C)=C(C(=O)OC2=CC(C)=C(C(=O)O)C(O)=C2C)C(O)=C1C(=O)O |
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Properties
| Molecular Formula | C19H18O9 |
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| Molecular Weight | 390.34 |
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| Exact Mass | 390.09508 |
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| Log P (ALogP) | 2.65 |
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| TPSA | 150.59 |
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| H-Bond Donors / Acceptors | 4 / 7 |
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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 | 0.45 |
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| NP-likeness | 0.81 |
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Classification
| NP Pathway | Polyketides |
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| NP Superclass | Aromatic polyketides |
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| NP Class | Depsides |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | Depsides and depsidones |
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| Chemical Subclass | Depsides and depsidones |
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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.
