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Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester

PubChem CID: 442678

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Compound Synonyms Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester, 126715-82-0, [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate, Epigallocatechin-(4beta->8)-epicatechin 3-O-gallate, 22RQB22ZCB, CHEBI:4807, DTXSID60331903, LMPK12030008, Epigallocatechin(4b->8)epicatechin 3-O-gallate, Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate, Q27106485, (2R,2'R,3R,3'R,4R)-2'-(3,4-Dihydroxyphenyl)-3,3',4,4'-tetrahydro-3,5,5',7,7'-pentahydroxy-2-(3,4,5-trihydroxyphenyl)[4,8'-bi-2H-1-benzopyran]-3'-yl 3,4,5-trihydroxybenzoate, [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl]3,4,5-trihydroxybenzoate, Benzoic acid, 3,4,5-trihydroxy-, (2R,2'R,3R,3'R,4R)-2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-3,5,5',7,7'-pentahydroxy-2-(3,4,5-trihydroxyphenyl)[4,8'-bi-2H-1-benzopyran]-3'-yl ester, Benzoic acid, 3,4,5-trihydroxy-, 2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-3,5,5',7,7'-pentahydroxy-2-(3,4,5-trihydroxyphenyl)[4,8'-bi-2H-1-benzopyran]-3'-yl ester, [2R-[2alpha,3alpha,4beta(2'R*,3'R*)]]-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 308.0
Hydrogen Bond Donor Count 13.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CC1CC2CCCC(C3CC(C4CCCCC4)CC4CCCCC43)C2CC1C1CCCCC1)C1CCCCC1
Np Classifier Class Proanthocyanins
Deep Smiles OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccccc6)O))O)))))))))O))))))O))cccO)ccc6)O))O
Heavy Atom Count 54.0
Classyfire Class Flavonoids
Description Isolated from tea Thea sinensis. Epigallocatechin-(4beta->8)-epicatechin 3'-gallate is found in tea.
Scaffold Graph Node Level OC(OC1CC2CCCC(C3CC(C4CCCCC4)OC4CCCCC43)C2OC1C1CCCCC1)C1CCCCC1
Classyfire Subclass Biflavonoids and polyflavonoids
Isotope Atom Count 0.0
Molecular Complexity 1270.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Class Flavonoids
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 3.2
Superclass Phenylpropanoids and polyketides
Subclass Biflavonoids and polyflavonoids
Gsk 4 400 Rule False
Molecular Formula C37H30O17
Scaffold Graph Node Bond Level O=C(OC1Cc2cccc(C3CC(c4ccccc4)Oc4ccccc43)c2OC1c1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key LQQNPVZIFKLQPE-RGOYVLDUSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1621621621621621
Logs -4.991
Rotatable Bond Count 6.0
Logd 1.131
Synonyms Epigallocatechin-(4beta->8)-epicatechin 3-gallate, Epigallocatechin-(4beta->8)-epicatechin 3'-gallate, Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate, Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester, Epigallocatechin(4b->8)epicatechin 3-O-gallate, Epigallocatechin-(4b->8)-epicatechin 3-O-gallate, Epigallocatechin-(4b->8)-epicatechin 3-O-gallic acid, Epigallocatechin-(4beta->8)-epicatechin 3-O-gallic acid, Epigallocatechin-(4β->8)-epicatechin 3-O-gallate, Epigallocatechin-(4β->8)-epicatechin 3-O-gallic acid, Epigallocatechin-(4b->8)-epicatechin-3-O-gallate ester, Epigallocatechin-(4b->8)-epicatechin-3-O-gallic acid ester, Epigallocatechin-(4beta->8)-epicatechin-3-O-gallic acid ester, Epigallocatechin-(4β->8)-epicatechin-3-O-gallate ester, Epigallocatechin-(4β->8)-epicatechin-3-O-gallic acid ester, Epigallocatechin-(4b->8)-epicatechin 3'-gallate, Epigallocatechin-(4b->8)-epicatechin 3'-gallic acid, Epigallocatechin-(4beta->8)-epicatechin 3'-gallic acid, Epigallocatechin-(4β->8)-epicatechin 3'-gallate, Epigallocatechin-(4β->8)-epicatechin 3'-gallic acid, epicatechin(4beta¡ú8)epigallocatechin 3-o-gallate, epigallocatechin (4beta-&gt, 8)- epigallocatechin-3-o-gallate ester
Esol Class Poorly soluble
Functional Groups CO, cC(=O)OC, cO, cOC
Compound Name Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 746.148
Formal Charge 0.0
Monoisotopic Mass 746.148
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 746.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 False
Esol -6.487617111111114
Inchi InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1
Smiles C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Nring 7.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Biflavonoids and polyflavonoids
Np Classifier Superclass Flavonoids

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