precursor

Showing entry for Prodelphinidin dimer B3

Identification

PhytoHub ID
PHUB000284
Name
Prodelphinidin dimer B3
Systematic Name
Not Available
Synonyms
  • Dimer GC-C
  • Gallocatechin-(4,8)-catechin
CAS Number
Not Available
Average Mass
594.525
Monoisotopic Mass
594.137340897
Chemical Formula
C30H26O13
IUPAC Name
(2R,3S,4S)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
InChI Key
ZYDDITZPGFXQSD-SMSOEIQDSA-N
InChI Identifier
InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25-,27-,28+,29+/m0/s1
SMILES
O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@H]1[C@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.76e-01 g/l
LogS (ALOGPS)
-3.53
LogP (ALOGPS)
2.22
Hydrogen Acceptors
13
Hydrogen Donors
11
Rotatable Bond Count
3
Polar Surface Area
240.98999999999995
Refractivity
148.48890000000003
Polarizability
58.27116490265608
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.176560376570384
pKa (strongest acidic)
8.56418332061728
Number of Rings
6
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

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

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
BeerBeverages, Alcoholic PublicationsShow
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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