precursor

Showing entry for Procyanidin dimer B7

Identification

PhytoHub ID
PHUB000281
Name
Procyanidin dimer B7
Systematic Name
Not Available
Synonyms
  • Epicatechin-(4,6)-catechin
CAS Number
Not Available
Average Mass
578.526
Monoisotopic Mass
578.142426277
Chemical Formula
C30H26O12
IUPAC Name
(2R,4S)-2-(3,4-dihydroxyphenyl)-4-[(3R,4S)-3-(3,4-dihydroxyphenyl)-4,6,8-trihydroxy-3,4-dihydro-1H-2-benzopyran-7-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
InChI Key
OHIUVDQGXUITJQ-RRZQRCDDSA-N
InChI Identifier
InChI=1S/C30H26O12/c31-13-7-20(36)23-22(8-13)42-30(12-2-4-17(33)19(35)6-12)28(40)25(23)24-21(37)9-14-15(26(24)38)10-41-29(27(14)39)11-1-3-16(32)18(34)5-11/h1-9,25,27-40H,10H2/t25-,27+,28?,29-,30-/m1/s1
SMILES
OC1[[email protected]](OC2=CC(O)=CC(O)=C2[[email protected]@H]1C1=C(O)C2=C(C=C1O)[[email protected]](O)[[email protected]](OC2)C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.40e-01 g/l
LogS (ALOGPS)
-3.62
LogP (ALOGPS)
2.22
Hydrogen Acceptors
12
Hydrogen Donors
10
Rotatable Bond Count
3
Polar Surface Area
220.75999999999996
Refractivity
146.8569
Polarizability
56.10575619713076
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.2146576420773325
pKa (strongest acidic)
8.552048816378782
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
AppleFruit, Pomes PublicationsShow
Green 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