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970-74-1 molecular structure
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(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

ChemBase ID: 127523
Molecular Formular: C15H14O7
Molecular Mass: 306.26746
Monoisotopic Mass: 306.07395279
SMILES and InChIs

SMILES:
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1
Canonical SMILES:
Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@@H](Cc2c(c1)O)O
InChI:
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
InChIKey:
XMOCLSLCDHWDHP-IUODEOHRSA-N

Cite this record

CBID:127523 http://www.chembase.cn/molecule-127523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
IUPAC Traditional name
epigallocatechin
Synonyms
(2R,3R)-3,4-Dihydro-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5,7-triol
Epigallocatechol
l-Gallocatecholl)
(-)-3,3',4',5,5',7-Flavanhexol
(-)-Epigallocatechol
(-)-epi-Gallocatechin
(2R,3R)-2-(3,4,5-Trihydroxyphenyl)-3,5,7-trihydroxychroman
1-epi-3',4',5',5,7-Pentahydroxy-3-flavanol
3,3',4',5,5',7-Flavanhexol
Antiscurvy factor C2
EGC
Galloepicatechin
L-Epigallocatechin
NSC 674039
Sunphenon EGC
epi-Gallocatechin
l-Epigallocatechol
(-)-Epigallocatechin
epigallocatechin
(+)-gallocatechin
Gallocatechol
(-)-cis-3,3′,4′,5,5′,7-Hexahydroxyflavane
(-)-Epigallocatechin
(-)-cis-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Epigallocatechin
(-)-cis-2-(3,4,5-三羟基苯基)-3,4-二氢-1(2H)-苯并吡喃-3,5,7-三醇
(-)-表没食子儿茶素
CAS Number
970-74-1
1617-55-6
MDL Number
MFCD00075939
PubChem SID
24894529
24846148
162221842
PubChem CID
72277
65084
CHEMBL
47386
MeSH Name
Gallocatechol
Wikipedia Title
Gallocatechol

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.728533  H Acceptors
H Donor LogD (pH = 5.5) 1.4912869 
LogD (pH = 7.4) 1.4716134  Log P 1.4915417 
Molar Refractivity 75.9806 cm3 Polarizability 29.079527 Å3
Polar Surface Area 130.61 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... CYP1A2(1544) expand Show data source
Purity
≥90% (HPLC) expand Show data source
≥95% (HPLC) expand Show data source
98.0 expand Show data source
Grade
analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Biological Source
from green tea expand Show data source
Empirical Formula (Hill Notation)
C15H14O7 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 08108 external link
Biochem/physiol Actions
Green tea polyphenol. Anticancer agent. Lower antioxidant activity than EGCG.
Protocols & Applications
Ginkgo (Ginkgo biloba) Plant Profile: bioactives, mechanism of action, references
Sigma Aldrich - E3768 external link
Biochem/physiol Actions
Green tea polyphenol. Anticancer agent. Lower antioxidant activity than EGCG.
抗氧化剂
Protocols & Applications
Ginkgo (Ginkgo biloba) Plant Profile: bioactives, mechanism of action, references
Toronto Research Chemicals - E588490 external link
A natural constituent of green tea. It is an antioxidant and a potential cancer chemopreventive agent. An epimer of (-)-Gallocatechin (G188990).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kalaivani, M. et al.: J. Pharm. Res., 3, 2901 (2010)
  • • Letchoumy, P.V. et al.: Arch. Med. Sci., 3, 330 (2010)
  • • Zhu, N. et al.: J. Food Lipids, 7, 275 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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