Epigallocatechin gallate

C₂₂H₁₈O₁₁CAS 989-51-5458.38 g/mol

Open in Covalent MOL file

Ester Ether Phenol

Properties

Molecular formula: C₂₂H₁₈O₁₁
Molar mass: 458.38 g/mol
Exact mass: 458.0849 Da
Melting point: 217 °C
logP: 2.23Crippen estimate
Polar surface area: 197.4 Å²
H-bond donors / acceptors: 8 / 11
Rotatable bonds: 3
Stereocentres: R, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed72.7% of notifiers
H317 May cause an allergic skin reaction72.7% of notifiers
H319 Causes serious eye irritation81.8% of notifiers
H411 Toxic to aquatic life with long lasting effects72.7% of notifiers

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P391, P501

Identifiers

CAS number

989-51-5

SMILES

O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

InChIKey

WMBWREPUVVBILR-WIYYLYMNSA-N

InChI

InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

25 names · show all

Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester
Epigallocatechol, 3-gallate, (-)-
Benzoic acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2R-cis)-
Epigallocatechol, 3-gallate
Epigallocatechol, gallate
Gallic acid, 3-ester with epigallocatechol, (-)-
(-)-Epigallocatechin gallate
(-)-Epigallocatechol gallate
(-)-Epigallocatechin 3-gallate
Epigallocatechin 3-gallate
3-O-Galloyl-(-)-epigallocatechin
(-)-Epigallocatechin 3-O-gallate
L-Epigallocatechin gallate
Epi-Gallocatechin 3-O-gallate
(-)-Epi-Gallocatechin 3-O-gallate
NVP-XAA 723
Epigallocatechin 3-O-gallate
Epigallocatechin-3-monogallate
Teavigo
PF-EGCg 90
EGCG
Epi-Gallocatechin gallate
Theliokeep
Teafuran 90S
EGCg-OP

Work with Epigallocatechin gallate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tea extract84650-60-2Stereo not defined (-)-Gallocatechin gallate4233-96-9Diastereomer

Similar compounds

Epicatechin gallate1257-08-588 % similar (-)-Catechin gallate130405-40-288 % similar Theaflavin 330462-35-275 % similar Theaflavin-3-gallate30462-34-170 % similar Theaflavin 3′-gallate28543-07-968 % similar (-)-Gallocatechin3371-27-560 % similar Gallocatechol970-73-060 % similar Epigallocatechin970-74-160 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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