Identification

PhytoHub ID
PHUB000282
Name
Procyanidin trimer C1
Systematic Name
Not Available
Synonyms
  • Epicatechin-(4b,8)-epicatechin-(4b,8)-epicatechin
CAS Number
Not Available
Average Mass
866.781
Monoisotopic Mass
866.205814384
Chemical Formula
C45H38O18
IUPAC Name
procyanidin C1
InChI Key
MOJZMWJRUKIQGL-XILRTYJMSA-N
InChI Identifier
InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1
SMILES
[H][[email protected]]1([[email protected]@H](O)[[email protected]](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C2O[[email protected]@H]([[email protected]](O)[[email protected]@]([H])(C3=C(O)C=C(O)C4=C3O[[email protected]@H]([[email protected]](O)C4)C3=CC(O)=C(O)C=C3)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
2.47e-01 g/l
LogS (ALOGPS)
-3.55
LogP (ALOGPS)
3.38
Hydrogen Acceptors
18
Hydrogen Donors
15
Rotatable Bond Count
5
Polar Surface Area
331.14
Refractivity
219.01629999999997
Polarizability
86.03814635191137
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.195437355996722
pKa (strongest acidic)
8.64013483499428
Number of Rings
9
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
Biflavonoids and polyflavonoids
Direct Parent Name
Biflavonoids and polyflavonoids
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "B-type proanthocyanidins", "Benzene and substituted derivatives", "C-type proanthocyanidins", "Catechins", "Catechols", "Hydrocarbon derivatives", "Oxacyclic compounds", "Polyols", "Secondary alcohols"]
External Descriptor Annotations
["hydroxyflavan", "polyphenol", "proanthocyanidin"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "B-type proanthocyanidin", "Benzenoid", "Benzopyran", "Bi- and polyflavonoid skeleton", "C-type proanthocyanidin", "Catechin", "Catechol", "Chromane", "Ether", "Flavan", "Flavan-3-ol", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "Proanthocyanidin", "Secondary alcohol"]

Spectra

Record IDSourceDescriptionView
PR101005MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
Apple ciderBeverages, Alcoholic PublicationsShow
Apple juiceBeverages, Non-alcoholic PublicationsShow
Black teaTeas and herbal teas PublicationsShow
CocoaCocoa and cocoa products 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

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