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

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

Metabolism

No metabolism information available

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