Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester
precursor
Showing entry for Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester
Identification
- PhytoHub ID
- PHUB000274
- Name
- Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 746.63
- Monoisotopic Mass
- 746.148299506
- Chemical Formula
- C37H30O17
- 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-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
- InChI Key
- LQQNPVZIFKLQPE-RGOYVLDUSA-N
- InChI Identifier
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
O[[email protected]]1[[email protected]](OC2=C([C@@H]1C1=C(O)C=C(O)C3=C1O[C@@H]([C@@H](C3)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C(O)=CC(O)=C2)C1=CC(O)=C(O)C(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.11e-01 g/l
- LogS (ALOGPS)
- -3.83
- LogP (ALOGPS)
- 3.21
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 13
- Rotatable Bond Count
- 6
- Polar Surface Area
- 307.75
- Refractivity
- 184.2535999999999
- Polarizability
- 71.96162084265904
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.216193122819394
- pKa (strongest acidic)
- 8.001657823545285
- Number of Rings
- 7
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- ChEBI
- 4807
- PubChem
- 442678
- Chemistry Dashboard
- DTXSID60331903
- FooDB (Compounds)
- FDB016766
- PeakForestCompound
- 000240
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanols
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Biflavonoids and polyflavonoids
- Direct Parent Name
- Biflavonoids and polyflavonoids
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "B-type proanthocyanidins", "Benzoyl derivatives", "Carboxylic acid esters", "Catechin gallates", "Catechols", "Epigallocatechins", "Galloyl esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyrogallols and derivatives", "Secondary alcohols", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid alkyl esters"]
- External Descriptor Annotations
- ["Condensed tannins (Proanthocyanidins)", "Proanthocyanidins", "proanthocyanidin"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "B-type proanthocyanidin", "Benzenetriol", "Benzenoid", "Benzoate ester", "Benzoic acid or derivatives", "Benzopyran", "Benzoyl", "Bi- and polyflavonoid skeleton", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechin", "Catechin gallate", "Catechol", "Chromane", "Epigallocatechin", "Ether", "Flavan", "Flavan-3-ol", "Gallic acid or derivatives", "Galloyl ester", "Hydrocarbon derivative", "Hydroxyflavonoid", "M-hydroxybenzoic acid ester", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Polyol", "Proanthocyanidin", "Pyrogallol derivative", "Secondary alcohol"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available