NP-MRD: Showing NP-Card for Cinnamtannin D2 (NP0048876)

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Record Information

Version

2.0

Created at

2022-03-17 21:03:35 UTC

Updated at

2022-03-17 21:03:35 UTC

NP-MRD ID

NP0048876

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cinnamtannin D2

Description

Cinnamtannin D2 belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Cinnamtannin D2 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, cinnamtannin D2 has been detected, but not quantified in, fruits and lingonberries. Cinnamtannin D2 is found in Cinnamomum burmannii, Cinnamomum sieboldii and Lindera umbellata . This could make cinnamtannin D2 a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241210272D          

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M  END


  Mrv0541 02241210272D          

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    5.0669   -9.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669   -8.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -8.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -7.2313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0670   -6.8188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3525   -7.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670   -5.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525   -4.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525   -5.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815   -5.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815   -4.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670   -4.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -9.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -9.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959   -6.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670   -3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959   -4.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  6  7  1  0  0  0  0
  9 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  5 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 23  1  1  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 27  1  0  0  0  0
 22 31  1  0  0  0  0
 27 28  1  0  0  0  0
 30 32  1  6  0  0  0
 34 32  2  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 33 37  2  0  0  0  0
 24 38  1  0  0  0  0
 26 39  1  0  0  0  0
 29 40  1  6  0  0  0
 37 41  1  0  0  0  0
 36 42  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 43 48  1  0  0  0  0
 43 52  1  0  0  0  0
 48 49  1  0  0  0  0
 51 53  1  1  0  0  0
 55 53  2  0  0  0  0
 53 56  1  0  0  0  0
 54 55  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 54 58  2  0  0  0  0
 45 59  1  0  0  0  0
 47 60  1  0  0  0  0
 50 61  1  1  0  0  0
 49 62  1  6  0  0  0
 58 63  1  0  0  0  0
 57 64  1  0  0  0  0
 28 44  1  1  0  0  0
 30 59  1  1  0  0  0
 65 62  2  0  0  0  0
 62 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 65 69  1  0  0  0  0
 65 73  1  0  0  0  0
 69 70  1  0  0  0  0
 72 74  1  6  0  0  0
 76 74  2  0  0  0  0
 74 77  1  0  0  0  0
 75 76  1  0  0  0  0
 77 78  2  0  0  0  0
 78 79  1  0  0  0  0
 75 79  2  0  0  0  0
 66 80  1  0  0  0  0
 68 81  1  0  0  0  0
 71 82  1  1  0  0  0
 79 83  1  0  0  0  0
 78 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048876

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C5[C@@H]6[C@@H](O)[C@](OC5=CC(O)=C34)(OC3=C([C@@H]4[C@@H](O)[C@H](OC5=CC(O)=CC(O)=C45)C4=CC=C(O)C(O)=C4)C(O)=CC(O)=C63)C3=CC=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)80-54(20-2-6-26(63)31(68)10-20)51(77)48(42)45-36(73)17-37(74)46-50-47-41(83-60(59(50)79,84-58(45)46)22-4-8-28(65)33(70)12-22)18-38(75)44-49(52(78)55(82-57(44)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-39(76)53(81-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48+,49-,50+,51+,52+,53+,54+,55+,59+,60+/m0/s1

> <INCHI_KEY>
QRQAODSINXAOBF-BITWWPEZSA-N

> <FORMULA>
C60H48O24

> <MOLECULAR_WEIGHT>
1153.0087

> <EXACT_MASS>
1152.253552464

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
115.04927919668572

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
6.231808093333333

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.982318555123022

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.597234609941756

> <JCHEM_PKA_STRONGEST_BASIC>
-5.198094089351533

> <JCHEM_POLAR_SURFACE_AREA>
430.5200000000001

> <JCHEM_REFRACTIVITY>
289.2129

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.434  -0.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.768   0.728   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.102  -0.042   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.102  -1.582   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.768  -2.352   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.434  -1.582   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.101  -2.352   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.767  -1.582   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.767  -0.042   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.101   0.728   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.433   0.728   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.900   3.038   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.433   2.268   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.900  -0.042   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.234   0.728   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.234   2.268   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.435   0.728   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.768  -3.892   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.433  -2.352   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.568   3.038   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.568  -0.042   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.767  -6.098   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.101  -5.328   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.434  -6.098   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.434  -7.638   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.101  -8.408   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.767  -7.638   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.433  -8.408   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.900  -7.638   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.900  -6.098   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.433  -5.328   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.234  -5.328   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.568  -3.018   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.234  -3.788   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.568  -6.098   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.901  -5.328   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.901  -3.788   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.768  -5.328   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.101  -9.948   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.234  -8.408   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.235  -3.018   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.235  -6.098   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.733 -11.728   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.733 -10.188   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.067  -9.418   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.401 -10.188   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.401 -11.728   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.067 -12.498   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.067 -14.038   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.733 -14.808   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.337 -13.975   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.400 -12.498   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.066 -14.808   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.602 -14.808   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.268 -14.038   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.066 -16.348   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.268 -17.118   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.602 -16.348   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       4.067  -7.878   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.734 -12.498   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.733 -16.348   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.791 -15.808   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -3.935 -17.118   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.268 -18.658   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       8.125 -15.038   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.791 -17.348   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.124 -18.119   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       9.458 -17.348   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       9.458 -15.808   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      10.792 -15.039   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      10.792 -13.498   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.458 -12.728   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       8.125 -13.498   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       9.458 -11.188   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       8.125  -8.878   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       8.125 -10.418   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      10.792 -10.418   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      10.792  -8.878   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       9.458  -8.108   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       5.457 -18.118   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      10.792 -18.118   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      12.126 -12.728   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       9.458  -6.568   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      12.126  -8.108   0.000  0.00  0.00           O+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    1    7                                                  
CONECT    7    8    6   23                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    1                                                       
CONECT   11    9   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   12   20                                                  
CONECT   17    3                                                            
CONECT   18    5                                                            
CONECT   19    8                                                            
CONECT   20   16                                                            
CONECT   21   15                                                            
CONECT   22   23   27   31                                                  
CONECT   23    7   22   24                                                  
CONECT   24   23   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   22   28                                                  
CONECT   28   29   27   44                                                  
CONECT   29   28   30   40                                                  
CONECT   30   29   31   32   59                                             
CONECT   31   30   22                                                       
CONECT   32   30   34   35                                                  
CONECT   33   34   37                                                       
CONECT   34   32   33                                                       
CONECT   35   32   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   33   41                                                  
CONECT   38   24                                                            
CONECT   39   26                                                            
CONECT   40   29                                                            
CONECT   41   37                                                            
CONECT   42   36                                                            
CONECT   43   44   48   52                                                  
CONECT   44   43   45   28                                                  
CONECT   45   44   46   59                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   60                                                  
CONECT   48   47   43   49                                                  
CONECT   49   50   48   62                                                  
CONECT   50   49   51   61                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   43                                                       
CONECT   53   51   55   56                                                  
CONECT   54   55   58                                                       
CONECT   55   53   54                                                       
CONECT   56   53   57                                                       
CONECT   57   56   58   64                                                  
CONECT   58   57   54   63                                                  
CONECT   59   45   30                                                       
CONECT   60   47                                                            
CONECT   61   50                                                            
CONECT   62   49   65   66                                                  
CONECT   63   58                                                            
CONECT   64   57                                                            
CONECT   65   62   69   73                                                  
CONECT   66   62   67   80                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   81                                                  
CONECT   69   68   65   70                                                  
CONECT   70   71   69                                                       
CONECT   71   70   72   82                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72   65                                                       
CONECT   74   72   76   77                                                  
CONECT   75   76   79                                                       
CONECT   76   74   75                                                       
CONECT   77   74   78                                                       
CONECT   78   77   79   84                                                  
CONECT   79   78   75   83                                                  
CONECT   80   66                                                            
CONECT   81   68                                                            
CONECT   82   71                                                            
CONECT   83   79                                                            
CONECT   84   78                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  192    0
END

View in JSmol

Synonyms

Value	Source
Epicatechin(4b->8)epicatechin(2b->7,4b->8)epicatechin(4b->8)catechin	HMDB

Chemical Formula

C₆₀H₄₈O₂₄

Average Mass

1153.0087 Da

Monoisotopic Mass

1152.25355 Da

IUPAC Name

(1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

Traditional Name

CAS Registry Number

97233-47-1

SMILES

O[C@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C5[C@@H]6[C@@H](O)[C@](OC5=CC(O)=C34)(OC3=C([C@@H]4[C@@H](O)[C@H](OC5=CC(O)=CC(O)=C45)C4=CC=C(O)C(O)=C4)C(O)=CC(O)=C63)C3=CC=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)80-54(20-2-6-26(63)31(68)10-20)51(77)48(42)45-36(73)17-37(74)46-50-47-41(83-60(59(50)79,84-58(45)46)22-4-8-28(65)33(70)12-22)18-38(75)44-49(52(78)55(82-57(44)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-39(76)53(81-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48+,49-,50+,51+,52+,53+,54+,55+,59+,60+/m0/s1

InChI Key

QRQAODSINXAOBF-BITWWPEZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cinnamomum burmanni	LOTUS Database	35616633
Cinnamomum sieboldii	Plant	KNApSAcK
Lindera umbellata	Plant	KNApSAcK
Vaccinium vitis-idaea	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.18	ALOGPS
logP	6.23	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.6	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	430.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	289.21 m³·mol⁻¹	ChemAxon
Polarizability	115.05 Å³	ChemAxon
Number of Rings	13	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0037669

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016796

KNApSAcK ID

C00009307

Chemspider ID

Not Available

KEGG Compound ID

C17633

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46173959

PDB ID

Not Available

ChEBI ID

81231

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cinnamtannin D2 (NP0048876)

MOL for NP0048876 (Cinnamtannin D2)

3D MOL for NP0048876 (Cinnamtannin D2)

3D SDF for NP0048876 (Cinnamtannin D2)

3D-SDF for NP0048876 (Cinnamtannin D2)

PDB for NP0048876 (Cinnamtannin D2)

3D PDB for NP0048876 (Cinnamtannin D2)

SMILES for NP0048876 (Cinnamtannin D2)

INCHI for NP0048876 (Cinnamtannin D2)

Structure for NP0048876 (Cinnamtannin D2)

3D Structure for NP0048876 (Cinnamtannin D2)