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-BPWZFFQGNA-N
InChI Identifier
InChI=1/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+/s2
SMILES
O[[email protected]]1CC2=C(O[[email protected]@H]1C1=CC(O)=C(O)C=C1)C([[email protected]]1[[email protected]](O)[[email protected]](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O
Structure

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 Precursor

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

No spectra information available

Food Sources

NameGroup
Black teaTeas and herbal teas PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

Back