Compound class:
Natural product
Comment: Quercetin is a plant flavonoid. It is used as an ingredient in dietary supplements, beverages, and foods, and has been investigated for potential anti-inflammatory and senolytic-like actions.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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1
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Hydrogen bond donors
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5
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Rotatable bonds
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1
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Topological polar surface area
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131.36
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Molecular weight
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302.04
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XLogP
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3.45
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No. Lipinski's rules broken
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0
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
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Isomeric SMILES
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Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
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InChI
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InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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InChI Key
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REFJWTPEDVJJIY-UHFFFAOYSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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