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Substance Name: Theaflavine
RN: 4670-05-7
UNII: 1IA46M0D13
InChIKey: IPMYMEWFZKHGAX-ZKSIBHASSA-N

Note

  • Catechin dimer joined at B rings.

Molecular Formula

  • C29-H24-O12

Molecular Weight

  • 564.497
 

Classification Codes

  • Antioxidants
  • Chelating Agents
  • Drug / Therapeutic Agent
  • Protective Agents
  • Sequestering Agents
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Names and Synonyms

Name of Substance

  • Theaflavin
  • Theaflavine

Synonyms

  • 1,8-Bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one
  • 1,8-Bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-5H-benzocyclohepten-5-one
  • Theaflavin
  • Theaflavine
  • UNII-1IA46M0D13

Systematic Names

  • 5H-Benzocyclohepten-5-one, 1,8-bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-
  • 5H-Benzocyclohepten-5-one, 1,8-bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-3,4,6-trihydroxy-

Registry Numbers

CAS Registry Number

  • 4670-05-7

FDA UNII

  • 1IA46M0D13

System Generated Number

  • 0004670057

Structure Descriptors

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

InChIKey

IPMYMEWFZKHGAX-ZKSIBHASSA-N

Smiles

c12c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(c(c1c(c(cc(c2)[C@H]1Oc2c(C[C@H]1O)c(cc(c2)O)O)O)=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 562mg/kg (562mg/kg)   Planta Medica. Vol. 42, Pg. 75, 1981.