theaflavin   Click here for help

GtoPdb Ligand ID: 12464

Synonyms: (-)-Theaflavin | Theaflavine
Comment: Theaflavin is a polyphenol compound that is present in black tea.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 9
Rotatable bonds 2
Topological polar surface area 217.6
Molecular weight 564.49
XLogP 0.61
No. Lipinski's rules broken 3
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Canonical SMILES 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)O
Isomeric SMILES C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O
InChI InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
Synonyms Click here for help
(-)-Theaflavin | Theaflavine
Database Links Click here for help
Specialist databases
GPCRdb Ligand theaflavin
Other databases
CAS Registry No. 4670-05-7 (source: PubChem)
ChEBI CHEBI:136609
GtoPdb PubChem SID 479821254
PubChem CID 135403798
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