NP-MRD: Showing NP-Card for Pavetannin D1 (NP0336262)

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Record Information

Version

2.0

Created at

2024-09-11 05:26:43 UTC

Updated at

2024-09-11 05:26:43 UTC

NP-MRD ID

NP0336262

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pavetannin D1

Description

Based on a literature review very few articles have been published on Pavetannin D1.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307582D          

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  Mrv2104 05262307582D          

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M  END
> <DATABASE_ID>
NP0336262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CC2=C(O)C=C(O)C(C3C(O)C(OC4=C5C6C(O)C(OC5=CC(O)=C34)(OC3=C(C4C(O)C(OC5=C(C7C(O)C(OC8=CC(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(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(O)=C(O)C=C3)=C2OC1C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/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)53-43(90)20-44(91)54-61(65(98)68(102-71(53)54)25-3-8-32(79)38(85)13-25)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)55-60(64(97)69(103-72(55)58)26-4-9-33(80)39(86)14-26)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

> <INCHI_KEY>
ODHOTFAKXJWQIS-UHFFFAOYNA-N

> <FORMULA>
C75H60O30

> <MOLECULAR_WEIGHT>
1441.275

> <EXACT_MASS>
1440.316940532

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
139.71752872779152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-16-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

> <JCHEM_LOGP>
7.552446091666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
16

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.954903065886763

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.5741327847787

> <JCHEM_PKA_STRONGEST_BASIC>
-5.214622375651922

> <JCHEM_POLAR_SURFACE_AREA>
540.9000000000002

> <JCHEM_REFRACTIVITY>
361.72119999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-16-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.544   1.117   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.187   0.389   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.122   1.200   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.479   0.472   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.788   1.284   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.145   0.556   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.454   1.367   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.811   0.639   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.120   1.451   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.072   2.990   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.715   3.718   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.314  -4.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.505  -5.945   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.235  -7.301   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -13.936   4.146   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.075   5.680   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.816   6.567   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -12.955   8.101   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.381   3.801   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.738   3.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.786   1.534   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.477   0.723   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.526  -0.816   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.216  -1.628   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.859  -0.900   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.551  -1.711   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -10.160   6.808   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -11.418   5.921   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.279   4.387   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.538   3.500   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.399   1.966   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -11.001   1.320   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -15.055   1.725   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -13.658   1.079   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.519  -0.455   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.121  -1.101   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.862  -0.214   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.464  -0.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.206   0.027   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.808  -0.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.549   0.268   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.151  -0.379   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.779   0.431   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.450  -1.078   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.283  -0.227   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.847   7.290   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.105   6.403   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.966   4.869   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.225   3.982   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.623   4.628   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.762   6.162   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.503   7.049   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.643   8.583   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.743   2.207   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -8.345   1.561   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.086   2.448   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.688   1.802   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -7.928  -3.040   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -9.325  -2.394   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -10.584  -3.281   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -11.982  -2.635   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -13.240  -3.522   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.949   3.384   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.592   2.656   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.283   3.468   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.074   2.740   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       2.383   3.551   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -0.185  -1.188   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       3.070   4.210   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       3.740   2.823   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.049   3.634   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       6.406   2.906   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       6.988   4.332   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       1.844  -7.210   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       1.035  -5.900   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       1.765  -4.544   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.956  -3.234   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -0.584  -3.279   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -1.393  -1.969   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -2.793  -2.793   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -4.012  -1.912   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -5.271  -2.800   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -6.669  -2.153   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -7.056  -3.776   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       1.218  -1.878   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       2.527  -1.067   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       3.884  -1.795   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0       5.193  -0.983   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       4.077  -7.952   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0       4.029  -6.412   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       2.672  -5.685   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       2.624  -4.145   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       3.933  -3.334   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       5.290  -4.062   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       5.338  -5.601   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0       6.695  -6.329   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      13.047   3.885   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       9.409  -7.785   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0       9.361  -6.246   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       8.004  -5.518   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       7.956  -3.978   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       9.265  -3.167   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      10.622  -3.895   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      10.670  -5.434   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      12.027  -6.162   0.000  0.00  0.00           O+0
CONECT    1    2   43   64                                                  
CONECT    2    1    3   68                                                  
CONECT    3    2    4   66                                                  
CONECT    4    3    5   86                                                  
CONECT    5    4    6   70                                                  
CONECT    6    5    7   88                                                  
CONECT    7    6    8   72                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10                                                            
CONECT   12   13   78                                                       
CONECT   13   12   14   75                                                  
CONECT   14   13                                                            
CONECT   15   16   30                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17                                                            
CONECT   19   10   20                                                       
CONECT   20   19   21   97                                                  
CONECT   21   20   22                                                       
CONECT   22    9   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25  102                                                  
CONECT   25    8   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   17   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   15   29   31                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   37                                                       
CONECT   33   34                                                            
CONECT   34   31   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   61                                                  
CONECT   37   32   36   38                                                  
CONECT   38   37   39   59                                                  
CONECT   39   38   40   55                                                  
CONECT   40   39   41   83                                                  
CONECT   41   40   42   57                                                  
CONECT   42   41   43   81                                                  
CONECT   43    1   42   44                                                  
CONECT   44   43   45   79                                                  
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   56                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   47   51   53                                                  
CONECT   53   52                                                            
CONECT   54   55                                                            
CONECT   55   39   54   56                                                  
CONECT   56   49   55   57                                                  
CONECT   57   41   56                                                       
CONECT   58   59                                                            
CONECT   59   38   58   60                                                  
CONECT   60   59   61                                                       
CONECT   61   36   60   62                                                  
CONECT   62   61                                                            
CONECT   63   64                                                            
CONECT   64    1   63   65                                                  
CONECT   65   64   66                                                       
CONECT   66    3   65   67                                                  
CONECT   67   66                                                            
CONECT   68    2   79                                                       
CONECT   69   70                                                            
CONECT   70    5   69   71                                                  
CONECT   71   70   72                                                       
CONECT   72    7   71   73                                                  
CONECT   73   72                                                            
CONECT   74   75                                                            
CONECT   75   13   74   76                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   12   77   79                                                  
CONECT   79   44   68   78   80                                             
CONECT   80   79   81                                                       
CONECT   81   42   80   82                                                  
CONECT   82   81   83                                                       
CONECT   83   40   82   84                                                  
CONECT   84   83                                                            
CONECT   85   86                                                            
CONECT   86    4   85   87                                                  
CONECT   87   86   88   93                                                  
CONECT   88    6   87                                                       
CONECT   89   90                                                            
CONECT   90   89   91   95                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   87   92   94                                                  
CONECT   94   93   95                                                       
CONECT   95   90   94   96                                                  
CONECT   96   95                                                            
CONECT   97   20                                                            
CONECT   98   99                                                            
CONECT   99   98  100  104                                                  
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102   24  101  103                                                  
CONECT  103  102  104                                                       
CONECT  104   99  103  105                                                  
CONECT  105  104                                                            
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

5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-16-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1CC2=C(O)C=C(O)C(C3C(O)C(OC4=C5C6C(O)C(OC5=CC(O)=C34)(OC3=C(C4C(O)C(OC5=C(C7C(O)C(OC8=CC(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(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(O)=C(O)C=C3)=C2OC1C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1/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)53-43(90)20-44(91)54-61(65(98)68(102-71(53)54)25-3-8-32(79)38(85)13-25)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)55-60(64(97)69(103-72(55)58)26-4-9-33(80)39(86)14-26)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

InChI Key

ODHOTFAKXJWQIS-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	7.55	ChemAxon
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	139.72 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pavetannin D1 (NP0336262)

MOL for NP0336262 (Pavetannin D1)

3D MOL for NP0336262 (Pavetannin D1)

3D SDF for NP0336262 (Pavetannin D1)

3D-SDF for NP0336262 (Pavetannin D1)

PDB for NP0336262 (Pavetannin D1)

3D PDB for NP0336262 (Pavetannin D1)

SMILES for NP0336262 (Pavetannin D1)

INCHI for NP0336262 (Pavetannin D1)

Structure for NP0336262 (Pavetannin D1)

3D Structure for NP0336262 (Pavetannin D1)