Synonyms: Theaflavin monogallate
Compound class:
Natural product
Comment: Theaflavin-3′-O-gallate is a naturally occurring plant compound (from Camellia sinensis).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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16
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Hydrogen bond donors
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11
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Rotatable bonds
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5
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Topological polar surface area
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284.36
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Molecular weight
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716.6
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XLogP
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2.4
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No. Lipinski's rules broken
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3
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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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C1=C(C=C(C(=O)C2=C1C(=CC(=C2O)O)[C@@H]3[C@@H](CC4=C(C=C(C=C4O)O)O3)O)O)[C@@H]5[C@@H](CC6=C(C=C(C=C6O)O)O5)OC(=O)C7=CC(=C(C(=C7)O)O)O
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Isomeric SMILES
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C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C3C=C(C=C(C4=O)O)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O
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InChI
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InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/m1/s1
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InChI Key
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KMJPKUVSXFVQGZ-WQLSNUALSA-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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