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

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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavans
Direct Parent Name
Catechins
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "2-benzopyrans", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Benzene and substituted derivatives", "Catechols", "Dialkyl ethers", "Hydrocarbon derivatives", "Oxacyclic compounds", "Polyols", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2-benzopyran", "3'-hydroxyflavonoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechin", "Catechol", "Chromane", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Hydroxyflavonoid", "Isochromane", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "Secondary alcohol"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
Green teaTeas and herbal teas PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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