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

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

No spectra information available

Food Sources

NameGroup
Black teaTeas and herbal teas PublicationsShow

Metabolism

No metabolism information available

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