NP-MRD: Showing NP-Card for Pavetannin D 1 (NP0056436)

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Record Information

Version

2.0

Created at

2022-04-28 02:13:15 UTC

Updated at

2022-04-28 02:13:15 UTC

NP-MRD ID

NP0056436

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pavetannin D 1

Description

(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,3R,4R)-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]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol 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''. Pavetannin D 1 is found in Cinnamomum zeylanicum and Pavetta owariensis . Based on a literature review very few articles have been published on (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,3R,4R)-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]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204132D          

105120  0  0  1  0            999 V2000
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  1  2  2  0  0  0  0
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M  END

     RDKit          3D

165180  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282204132D          

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M  END
> <DATABASE_ID>
NP0056436

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@](O1)(OC1=C3C(O)=CC(O)=C1[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C75H60O30/c76-28-16-41(88)51-49(17-28)100-67(24-2-7-31(78)37(84)12-24)63(96)59(51)56-45(92)21-46(93)57-62-58-50(104-75(74(62)99,105-73(56)57)27-5-10-34(81)40(87)15-27)22-47(94)55-61(65(98)69(103-72(55)58)26-4-9-33(80)39(86)14-26)54-44(91)20-43(90)53-60(64(97)68(102-71(53)54)25-3-8-32(79)38(85)13-25)52-42(89)19-35(82)29-18-48(95)66(101-70(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,48,59-69,74,76-99H,18H2/t48-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-/m1/s1

> <INCHI_KEY>
HOAKXPRDPFJZDY-QKRAVSHKSA-N

> <FORMULA>
C75H60O30

> <MOLECULAR_WEIGHT>
1441.275

> <EXACT_MASS>
1440.316940532

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
137.9513178745585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <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,3R,4R)-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]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
7.552446091666667

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
16

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.954799462315236

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.57404529681507

> <JCHEM_PKA_STRONGEST_BASIC>
-5.214636199008393

> <JCHEM_POLAR_SURFACE_AREA>
540.9000000000002

> <JCHEM_REFRACTIVITY>
361.72119999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.94e-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,3R,4R)-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]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.868  -7.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.202  -8.604   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.202 -10.144   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.868 -10.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.535 -10.144   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.535  -8.604   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.446  -7.515   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.094  -7.515   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.140  -9.182   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.446 -11.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.094 -11.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.183 -10.144   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.183  -8.604   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.671 -10.543   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.069 -12.030   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.980 -13.119   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.493 -12.721   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.404 -13.810   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.803 -15.297   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.290 -15.696   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.379 -14.607   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.867 -15.006   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.956 -13.917   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.443 -14.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.842 -15.803   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.753 -16.892   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.265 -16.493   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.176 -17.582   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.575 -19.070   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.062 -19.468   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.151 -18.379   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.639 -18.778   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.728 -17.689   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.215 -18.087   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.614 -19.575   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.525 -20.664   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.037 -20.265   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.948 -21.354   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.347 -22.842   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.835 -23.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.923 -22.151   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.233 -24.728   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.258 -23.931   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.771 -23.532   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.682 -24.621   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.080 -26.109   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.568 -26.507   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.657 -25.418   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.991 -27.198   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -3.194 -24.222   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -13.101 -19.973   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.983 -16.201   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.461 -20.956   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.486 -20.158   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.998 -19.760   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.909 -20.849   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.308 -22.336   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.795 -22.735   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.884 -21.646   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -0.219 -23.425   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.578 -20.450   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -9.329 -16.201   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -5.557 -11.776   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -2.689 -17.183   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       0.286 -16.386   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.774 -15.988   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.863 -17.077   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.464 -18.564   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.977 -18.963   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.112 -17.874   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       3.553 -19.653   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       4.350 -16.678   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -5.557 -12.429   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       1.638  -9.541   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -1.684  -6.093   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -3.211  -5.892   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -3.800  -4.469   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -3.080  -3.247   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -1.336  -3.448   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -0.746  -4.871   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -0.398  -2.226   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -3.452  -1.824   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       2.868 -12.454   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       6.189  -7.834   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0       2.868  -6.294   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       1.535  -5.524   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       1.535  -3.984   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0       2.868  -3.214   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0       4.202  -3.984   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       4.202  -5.524   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       5.536  -6.294   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       6.869  -5.524   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       6.869  -3.984   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       5.536  -3.214   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0       8.203  -3.214   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       5.536  -7.834   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0       0.201  -3.214   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -1.133  -3.984   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      -2.466  -3.214   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      -2.466  -1.674   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      -1.133  -0.904   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       0.201  -1.674   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      -1.133   0.636   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      -3.800  -0.904   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       0.201  -6.294   0.000  0.00  0.00           O+0
CONECT    1    2    6   85                                                  
CONECT    2    1    3   84                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   83                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13   75                                             
CONECT    9    8   10   74                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   73                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   65                                                  
CONECT   20   19   21   64                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   63                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   62                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   54                                                  
CONECT   30   29   31   53                                                  
CONECT   31   30   26   32                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   52                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   51                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   39   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   46                                                            
CONECT   50   45                                                            
CONECT   51   35                                                            
CONECT   52   33                                                            
CONECT   53   30                                                            
CONECT   54   29   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
CONECT   60   57                                                            
CONECT   61   56                                                            
CONECT   62   25                                                            
CONECT   63   23                                                            
CONECT   64   20                                                            
CONECT   65   19   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   72                                                  
CONECT   68   67   69   71                                                  
CONECT   69   68   70                                                       
CONECT   70   69   65                                                       
CONECT   71   68                                                            
CONECT   72   67                                                            
CONECT   73   15                                                            
CONECT   74    9                                                            
CONECT   75    8   76   80                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79   82                                                  
CONECT   79   78   80   81                                                  
CONECT   80   79   75                                                       
CONECT   81   79                                                            
CONECT   82   78                                                            
CONECT   83    4                                                            
CONECT   84    2                                                            
CONECT   85    1   86   90                                                  
CONECT   86   85   87  105                                                  
CONECT   87   86   88   97                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90   94                                                  
CONECT   90   89   85   91                                                  
CONECT   91   90   92   96                                                  
CONECT   92   91   93                                                       
CONECT   93   92   94   95                                                  
CONECT   94   93   89                                                       
CONECT   95   93                                                            
CONECT   96   91                                                            
CONECT   97   87   98  102                                                  
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101  104                                                  
CONECT  101  100  102  103                                                  
CONECT  102  101   97                                                       
CONECT  103  101                                                            
CONECT  104  100                                                            
CONECT  105   86                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  240    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₅H₆₀O₃₀

Average Mass

1441.2750 Da

Monoisotopic Mass

1440.31694 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@](O1)(OC1=C3C(O)=CC(O)=C1[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)=C(O)C=C2O

InChI Identifier

InChI=1S/C75H60O30/c76-28-16-41(88)51-49(17-28)100-67(24-2-7-31(78)37(84)12-24)63(96)59(51)56-45(92)21-46(93)57-62-58-50(104-75(74(62)99,105-73(56)57)27-5-10-34(81)40(87)15-27)22-47(94)55-61(65(98)69(103-72(55)58)26-4-9-33(80)39(86)14-26)54-44(91)20-43(90)53-60(64(97)68(102-71(53)54)25-3-8-32(79)38(85)13-25)52-42(89)19-35(82)29-18-48(95)66(101-70(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,48,59-69,74,76-99H,18H2/t48-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-/m1/s1

InChI Key

HOAKXPRDPFJZDY-QKRAVSHKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cinnamomum verum	Plant	KNApSAcK
Pavetta owariensis	Plant	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

Substituents

C-type proanthocyanidin
B-type proanthocyanidin
A-type proanthocyanidin
Proanthocyanidin
Bi- and polyflavonoid skeleton
Catechin
Pyranoflavonoid
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
Pyranochromene
1-benzopyran
Benzopyran
Chromane
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

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	4.5	ALOGPS
logP	7.55	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.57	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	24	ChemAxon
Polar Surface Area	540.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	361.72 m³·mol⁻¹	ChemAxon
Polarizability	137.95 Å³	ChemAxon
Number of Rings	16	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163032323

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pavetannin D 1 (NP0056436)

MOL for NP0056436 (Pavetannin D 1)

3D MOL for NP0056436 (Pavetannin D 1)

3D SDF for NP0056436 (Pavetannin D 1)

3D-SDF for NP0056436 (Pavetannin D 1)

PDB for NP0056436 (Pavetannin D 1)

3D PDB for NP0056436 (Pavetannin D 1)

SMILES for NP0056436 (Pavetannin D 1)

INCHI for NP0056436 (Pavetannin D 1)

Structure for NP0056436 (Pavetannin D 1)

3D Structure for NP0056436 (Pavetannin D 1)