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Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate

PubChem CID: 101607200

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Compound Synonyms Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate
Topological Polar Surface Area 398.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 74.0
Description Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate is a member of the class of compounds known as biflavonoids and polyflavonoids. Biflavonoids and polyflavonoids are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate can be found in common grape, which makes epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate a potential biomarker for the consumption of this food product.
Isotope Atom Count 0.0
Molecular Complexity 1890.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name [(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Class Flavonoids
Xlogp 4.5
Superclass Phenylpropanoids and polyketides
Subclass Biflavonoids and polyflavonoids
Molecular Formula C52H42O22
Prediction Swissadme 0.0
Inchi Key XLGRDEOFHNGKLV-OKJFZLKJSA-N
Fcsp3 0.173076923076923
Logs -5.197
Rotatable Bond Count 8.0
Logd 1.78
Synonyms Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate, Epicatechin-(4beta->8)-epicatechin-3-O-gallate-(4beta->8)-catechin, (2R,3R,4S)-2-(3,4-Dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid, Epicatechin-(4b->8)-epicatechin-(4b->8)-catechin 3''-gallate, Epicatechin-(4b->8)-epicatechin-(4b->8)-catechin 3''-gallic acid, Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallic acid, Epicatechin-(4β->8)-epicatechin-(4β->8)-catechin 3''-gallate, Epicatechin-(4β->8)-epicatechin-(4β->8)-catechin 3''-gallic acid
Compound Name Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 1018.22
Formal Charge 0.0
Monoisotopic Mass 1018.22
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1018.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Esol -8.871493200000005
Inchi InChI=1S/C52H42O22/c53-21-12-30(61)38-37(13-21)71-47(18-2-5-24(55)28(59)8-18)45(69)42(38)39-32(63)16-33(64)41-43(40-31(62)15-26(57)22-14-36(67)46(72-49(22)40)17-1-4-23(54)27(58)7-17)51(74-52(70)20-10-34(65)44(68)35(66)11-20)48(73-50(39)41)19-3-6-25(56)29(60)9-19/h1-13,15-16,36,42-43,45-48,51,53-69H,14H2/t36-,42+,43-,45+,46+,47+,48+,51+/m0/s1
Smiles C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Biflavonoids and polyflavonoids