Identification

PhytoHub ID
PHUB000273
Name
Cinnamtannin A2
Systematic Name
Not Available
Synonyms
  • EC-(4b,8)-EC-(4b,8)-EC-(4b,8)-EC
  • Tetramer D
CAS Number
Not Available
Average Mass
1155.036
Monoisotopic Mass
1154.26920249
Chemical Formula
C60H50O24
IUPAC Name
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
InChI Key
QFLMUASKTWGRQE-AEGPMQOXNA-N
InChI Identifier
InChI=1/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-/s2
SMILES
O[[email protected]@H]1CC2=C(O)C=C(O)C([[email protected]@H]3[[email protected]@H](O)[[email protected]](OC4=C([[email protected]@H]5[[email protected]@H](O)[[email protected]](OC6=C([[email protected]@H]7[[email protected]@H](O)[[email protected]](OC8=CC(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[[email protected]@H]1C1=CC=C(O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
5.76e-01 g/l
LogS (ALOGPS)
-3.30
LogP (ALOGPS)
4.05
Hydrogen Acceptors
24
Hydrogen Donors
20
Rotatable Bond Count
7
Polar Surface Area
441.5200000000001
Refractivity
291.52459999999996
Polarizability
112.2096746140277
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.214622375623987
pKa (strongest acidic)
8.610721987894308
Number of Rings
12
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Precursor

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

No spectra information available

Food Sources

NameGroup
CocoaCocoa and cocoa products 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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