precursor

Showing entry for Theaflavin 3,3'-O-digallate

Identification

PhytoHub ID
PHUB000286
Name
Theaflavin 3,3'-O-digallate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
868.709
Monoisotopic Mass
868.14869343
Chemical Formula
C43H32O20
IUPAC Name
(3S)-2-{8-[(3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
InChI Key
ZEASWHWETFMWCV-WFSKSMLXSA-N
InChI Identifier
InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)/t33-,34+,40?,41?/m1/s1
SMILES
OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O2)C2=CC(O)=C(O)C3=C2C=C(C=C(O)C3=O)C2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.04e-01 g/l
LogS (ALOGPS)
-3.92
LogP (ALOGPS)
3.78
Hydrogen Acceptors
18
Hydrogen Donors
13
Rotatable Bond Count
8
Polar Surface Area
351.12
Refractivity
215.7968
Polarizability
82.10836325885575
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.5680281383080943
pKa (strongest acidic)
7.505413791253961
Number of Rings
8
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavan-3-ols

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Black teaTeas and herbal teas PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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